Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB04391
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- Aeruginosin 98-B
- DrugBank Accession Number
- DB04391
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Aeruginosin 98-B (DB04391)
- Weight
- Average: 654.78
Monoisotopic: 654.304698259 - Chemical Formula
- C29H46N6O9S
- 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 USerine protease 1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Isoleucine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Indoles and derivatives / Pyrrolidinecarboxamides / N-acylpyrrolidines / 1-hydroxy-2-unsubstituted benzenoids / Sulfuric acid monoesters / Alkyl sulfates / Benzene and substituted derivatives show 12 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl sulfate / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group show 31 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WZVRXEOKWMIDDV-HTKJFTDNSA-N
- InChI
- InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19+,21-,22+,23+,24-,25-/m1/s1
- IUPAC Name
- [(2S,3aS,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2R,3R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl]-octahydro-1H-indol-6-yl]oxidanesulfonic acid
- SMILES
- [H]N([H])C(=NCCCCN([H])C(=O)[C@@H]1C[C@]2([H])CC[C@H](C[C@]2([H])N1C(=O)[C@H](N([H])C(=O)[C@H](O)CC1=CC=C(O)C=C1)[C@H](C)CC)OS(O)(=O)=O)N([H])[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444346
- PubChem Substance
- 46509169
- ChemSpider
- 392303
- ZINC
- ZINC000024420133
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 0.213 mg/mL ALOGPS logP -0.36 ALOGPS logP -0.29 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) -11 Chemaxon pKa (Strongest Basic) 11.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 246.97 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 163.75 m3·mol-1 Chemaxon Polarizability 68.89 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.916 Blood Brain Barrier - 0.655 Caco-2 permeable - 0.6971 P-glycoprotein substrate Substrate 0.8639 P-glycoprotein inhibitor I Non-inhibitor 0.6853 P-glycoprotein inhibitor II Non-inhibitor 0.9504 Renal organic cation transporter Non-inhibitor 0.8105 CYP450 2C9 substrate Non-substrate 0.8073 CYP450 2D6 substrate Non-substrate 0.7933 CYP450 3A4 substrate Substrate 0.5826 CYP450 1A2 substrate Non-inhibitor 0.7968 CYP450 2C9 inhibitor Non-inhibitor 0.7596 CYP450 2D6 inhibitor Non-inhibitor 0.8665 CYP450 2C19 inhibitor Non-inhibitor 0.7238 CYP450 3A4 inhibitor Non-inhibitor 0.7788 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9114 Ames test Non AMES toxic 0.6115 Carcinogenicity Carcinogens 0.5255 Biodegradation Not ready biodegradable 0.9837 Rat acute toxicity 2.5526 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8198 hERG inhibition (predictor II) Inhibitor 0.7237
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 254.1933795 predictedDarkChem Lite v0.1.0 [M-H]- 229.01674 predictedDeepCCS 1.0 (2019) [M+H]+ 253.6783795 predictedDarkChem Lite v0.1.0 [M+H]+ 230.74046 predictedDeepCCS 1.0 (2019) [M+Na]+ 253.3313795 predictedDarkChem Lite v0.1.0 [M+Na]+ 237.00607 predictedDeepCCS 1.0 (2019)
Targets
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- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52