CRA_1801
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Identification
- Generic Name
- CRA_1801
- DrugBank Accession Number
- DB03016
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 253.2593
Monoisotopic: 253.096359999 - Chemical Formula
- C13H11N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Not Available
- Direct Parent
- Benzimidazoles
- Alternative Parents
- Hydroxypyridines / Benzenoids / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- Amidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FQCDQFDJHSXQKY-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
- IUPAC Name
- 2-(3-hydroxypyridin-2-yl)-1H-1,3-benzodiazole-6-carboximidamide
- SMILES
- NC(=N)C1=CC2=C(C=C1)N=C(N2)C1=C(O)C=CC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326682
- PubChem Substance
- 46508086
- ChemSpider
- 13666635
- ZINC
- ZINC000018163907
- PDBe Ligand
- 801
- PDB Entries
- 1o31 / 1o32 / 1o33 / 1o34
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 0.0834 mg/mL ALOGPS logP 1.04 ALOGPS logP 1.02 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 8.47 Chemaxon pKa (Strongest Basic) 11.39 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 111.67 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 91.19 m3·mol-1 Chemaxon Polarizability 26.6 Å3 Chemaxon Number of Rings 3 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 + 0.9753 Blood Brain Barrier + 0.9336 Caco-2 permeable - 0.7078 P-glycoprotein substrate Non-substrate 0.5521 P-glycoprotein inhibitor I Non-inhibitor 0.9499 P-glycoprotein inhibitor II Non-inhibitor 0.8202 Renal organic cation transporter Non-inhibitor 0.6768 CYP450 2C9 substrate Non-substrate 0.7853 CYP450 2D6 substrate Non-substrate 0.7697 CYP450 3A4 substrate Non-substrate 0.6887 CYP450 1A2 substrate Inhibitor 0.7662 CYP450 2C9 inhibitor Non-inhibitor 0.7066 CYP450 2D6 inhibitor Inhibitor 0.5994 CYP450 2C19 inhibitor Inhibitor 0.6735 CYP450 3A4 inhibitor Non-inhibitor 0.8118 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5151 Ames test AMES toxic 0.6479 Carcinogenicity Non-carcinogens 0.9343 Biodegradation Not ready biodegradable 0.9968 Rat acute toxicity 2.7445 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9426 hERG inhibition (predictor II) Non-inhibitor 0.7439
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udr-1190000000-104c178d47f6a79ab659 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-ee427e3c31676ef46c24 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ik9-0090000000-64c891b43a5e54bca8dd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-efb805a4ed6e8a53328e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0290000000-05a398929e6242658582 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0950000000-c8280bc5edbcf3264b83 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1920000000-ad5109262a146afd2ae7 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]- 162.0931 predictedDeepCCS 1.0 (2019) [M+H]+ 164.45111 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.54425 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-1
- 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 June 12, 2020 16:52