Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB02063
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- CRA_16847
- DrugBank Accession Number
- DB02063
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for CRA_16847 (DB02063)
- Weight
- Average: 445.224
Monoisotopic: 444.006932193 - Chemical Formula
- C18H13BrN4O5
- Synonyms
- 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE
Pharmacology
- Indication
Not Available
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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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Phenylbenzimidazoles
- Direct Parent
- Phenylbenzimidazoles
- Alternative Parents
- Phenylpropanoic acids / Phenylimidazoles / Phenoxides / Bromobenzenes / Aryl bromides / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Azacyclic compounds / Carboxamidines / Carboximidamides show 7 more
- Substituents
- 2-phenylimidazole / 3-phenylpropanoic-acid / Amidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid / Bromobenzene show 22 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
- SJMNJNRKVVVGRB-SECBINFHSA-L
- InChI
- InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/p-2/t9-/m1/s1
- IUPAC Name
- (3R)-3-[3-bromo-5-(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-oxidophenyl]-3-carboxypropanoate
- SMILES
- [H][C@](CC([O-])=O)(C(O)=O)C1=CC(C2=NC3=C(N2)C=C(C=C3)C(N)=N)=C([O-])C(Br)=C1
References
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 0.0421 mg/mL ALOGPS logP 1.85 ALOGPS logP -0.39 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 2.87 Chemaxon pKa (Strongest Basic) 11.53 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 179.04 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 144.88 m3·mol-1 Chemaxon Polarizability 40.08 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.766 Blood Brain Barrier + 0.8624 Caco-2 permeable - 0.6398 P-glycoprotein substrate Non-substrate 0.5604 P-glycoprotein inhibitor I Non-inhibitor 0.9273 P-glycoprotein inhibitor II Non-inhibitor 0.8554 Renal organic cation transporter Non-inhibitor 0.7653 CYP450 2C9 substrate Non-substrate 0.8357 CYP450 2D6 substrate Non-substrate 0.8235 CYP450 3A4 substrate Non-substrate 0.6724 CYP450 1A2 substrate Inhibitor 0.6611 CYP450 2C9 inhibitor Non-inhibitor 0.6469 CYP450 2D6 inhibitor Non-inhibitor 0.7908 CYP450 2C19 inhibitor Non-inhibitor 0.606 CYP450 3A4 inhibitor Non-inhibitor 0.7776 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6207 Ames test Non AMES toxic 0.6529 Carcinogenicity Non-carcinogens 0.8567 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4820 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9787 hERG inhibition (predictor II) Non-inhibitor 0.87
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 182.04076 predictedDeepCCS 1.0 (2019) [M+H]+ 184.43633 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.34886 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