Identification
- Generic Name
- CRA_10762
- DrugBank Accession Number
- DB02366
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for CRA_10762 (DB02366)
- Weight
- Average: 362.812
Monoisotopic: 362.093438829 - Chemical Formula
- C20H15ClN4O
- 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-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
- Biphenyls and derivatives / Phenylimidazoles / 1-hydroxy-4-unsubstituted benzenoids / Aryl chlorides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / 2-phenylimidazole / Amidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Biphenyl show 15 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
- RPGVMAPDADAHPV-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
- IUPAC Name
- 6-chloro-2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide
- SMILES
- NC(=N)C1=CC2=C(NC(=N2)C2=CC=CC(C3=CC=CC=C3)=C2O)C=C1Cl
References
Clinical Trials
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 0.00305 mg/mL ALOGPS logP 4.02 ALOGPS logP 3.67 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 8.77 Chemaxon pKa (Strongest Basic) 9.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 98.78 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 123.66 m3·mol-1 Chemaxon Polarizability 38.95 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9874 Blood Brain Barrier + 0.9589 Caco-2 permeable - 0.5928 P-glycoprotein substrate Non-substrate 0.6098 P-glycoprotein inhibitor I Non-inhibitor 0.945 P-glycoprotein inhibitor II Non-inhibitor 0.75 Renal organic cation transporter Non-inhibitor 0.6286 CYP450 2C9 substrate Non-substrate 0.7917 CYP450 2D6 substrate Non-substrate 0.8115 CYP450 3A4 substrate Non-substrate 0.6292 CYP450 1A2 substrate Inhibitor 0.8125 CYP450 2C9 inhibitor Non-inhibitor 0.5612 CYP450 2D6 inhibitor Inhibitor 0.5572 CYP450 2C19 inhibitor Inhibitor 0.5683 CYP450 3A4 inhibitor Non-inhibitor 0.6892 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.611 Ames test Non AMES toxic 0.5162 Carcinogenicity Non-carcinogens 0.8859 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7035 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9428 hERG inhibition (predictor II) Non-inhibitor 0.7263
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03fu-2009000000-67cbd29cd12b06e801b0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-c7f72b76697389e21193 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-f222748b13b52f9dc03f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-0009000000-6ca676729431b58a36e9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-7009000000-dabbaa71e11bb28113cd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-1249000000-62193af7a92336423bd6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-e0ee8c360ec2e5607100 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]- 182.39311 predictedDeepCCS 1.0 (2019) [M+H]+ 184.75111 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.72406 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific 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 aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-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 July 02, 2020 13:15