Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB01805
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- Monoisopropylphosphorylserine
- DrugBank Accession Number
- DB01805
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Monoisopropylphosphorylserine (DB01805)
- Weight
- Average: 227.1522
Monoisotopic: 227.055873697 - Chemical Formula
- C6H14NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-2 Not Available Humans USubtilisin BPN' Not Available Bacillus amyloliquefaciens USerine protease 1 Not Available Humans UAcetylcholinesterase Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Phosphoethanolamines / Dialkyl phosphates / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkyl phosphate / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DALHHSOTZKMXMV-YFKPBYRVSA-N
- InChI
- InChI=1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-{[hydroxy(propan-2-yloxy)phosphoryl]oxy}propanoic acid
- SMILES
- [H][C@](N)(COP(O)(=O)OC(C)C)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754078
- PubChem Substance
- 46504829
- ChemSpider
- 16744105
- ZINC
- ZINC000006364759
- PDBe Ligand
- MIS
- PDB Entries
- 1a2q / 1gnv / 1ppz / 2dfp / 2jgm / 2rce / 2z2x / 3gcn / 3gco / 3gds … show 8 more
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 26.8 mg/mL ALOGPS logP -1.6 ALOGPS logP -2.1 Chemaxon logS -0.93 ALOGPS pKa (Strongest Acidic) 1.67 Chemaxon pKa (Strongest Basic) 9.38 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.08 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 46.56 m3·mol-1 Chemaxon Polarizability 19.86 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6195 Blood Brain Barrier + 0.606 Caco-2 permeable - 0.7174 P-glycoprotein substrate Non-substrate 0.6805 P-glycoprotein inhibitor I Non-inhibitor 0.9209 P-glycoprotein inhibitor II Non-inhibitor 0.9837 Renal organic cation transporter Non-inhibitor 0.9576 CYP450 2C9 substrate Non-substrate 0.8808 CYP450 2D6 substrate Non-substrate 0.8254 CYP450 3A4 substrate Non-substrate 0.6251 CYP450 1A2 substrate Non-inhibitor 0.9054 CYP450 2C9 inhibitor Non-inhibitor 0.9067 CYP450 2D6 inhibitor Non-inhibitor 0.9198 CYP450 2C19 inhibitor Non-inhibitor 0.8813 CYP450 3A4 inhibitor Non-inhibitor 0.8477 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9875 Ames test Non AMES toxic 0.6894 Carcinogenicity Non-carcinogens 0.6692 Biodegradation Ready biodegradable 0.5183 Rat acute toxicity 2.1841 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9778 hERG inhibition (predictor II) Non-inhibitor 0.9547
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0017-5900000000-865f9a89746475fafc1c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000g-4900000000-c31257a4d5d5e3d47420 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9200000000-84e6dcf93022e5904a09 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-1c5988dfcd8e8a6550e3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-2dd173dfe9a30642b89d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-66fa1ec0038e7c60ed07 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-bd019c3889e1c400271d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.1883 predictedDeepCCS 1.0 (2019) [M+H]+ 143.58388 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.80356 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- In the ileum, may be involved in defensin processing, including DEFA5
- Specific Function
- calcium ion binding
- Gene Name
- PRSS2
- Uniprot ID
- P07478
- Uniprot Name
- Trypsin-2
- Molecular Weight
- 26487.55 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Bacillus amyloliquefaciens
- Pharmacological action
- Unknown
- General Function
- Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides. Has a high substrate specificity to fibrin.
- Specific Function
- metal ion binding
- Gene Name
- apr
- Uniprot ID
- P00782
- Uniprot Name
- Subtilisin BPN'
- Molecular Weight
- 39180.935 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form against all of these substrates
- Specific Function
- metal ion binding
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Serine protease 1
- Molecular Weight
- 26557.88 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes rapidly the acetylcholine neurotransmitter released into the synaptic cleft allowing to terminate the signal transduction at the neuromuscular junction. Role in neuronal apoptosis
- Specific Function
- acetylcholine binding
- Gene Name
- ACHE
- Uniprot ID
- P22303
- Uniprot Name
- Acetylcholinesterase
- Molecular Weight
- 67795.525 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52