CRA_10656
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Identification
- Generic Name
- CRA_10656
- DrugBank Accession Number
- DB04470
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 324.377
Monoisotopic: 324.158625904 - Chemical Formula
- C18H20N4O2
- 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 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
- Phenylimidazoles / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds show 1 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / 2-phenylimidazole / Alkyl aryl ether / Amidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carboximidamide / Carboxylic acid amidine show 14 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
- HSHVHNIOQTZSOQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
- IUPAC Name
- 2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate
- SMILES
- CC(C)COC1=CC=CC(C2=NC3=C(N2)C=CC(=C3)C(N)=[NH2+])=C1[O-]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6119063
- PubChem Substance
- 46506984
- ChemSpider
- 20138879
- BindingDB
- 50115857
- ChEMBL
- CHEMBL64676
- ZINC
- ZINC000002047593
- PDBe Ligand
- 656
- PDB Entries
- 1o2j / 1o2k
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 0.00757 mg/mL ALOGPS logP 1.02 ALOGPS logP 2.6 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 9.16 Chemaxon pKa (Strongest Basic) 10.6 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.58 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 125.28 m3·mol-1 Chemaxon Polarizability 36.52 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 + 0.9916 Blood Brain Barrier + 0.9139 Caco-2 permeable - 0.6121 P-glycoprotein substrate Substrate 0.5783 P-glycoprotein inhibitor I Non-inhibitor 0.8647 P-glycoprotein inhibitor II Inhibitor 0.6337 Renal organic cation transporter Non-inhibitor 0.646 CYP450 2C9 substrate Non-substrate 0.796 CYP450 2D6 substrate Non-substrate 0.7528 CYP450 3A4 substrate Non-substrate 0.5365 CYP450 1A2 substrate Inhibitor 0.7843 CYP450 2C9 inhibitor Non-inhibitor 0.722 CYP450 2D6 inhibitor Non-inhibitor 0.5191 CYP450 2C19 inhibitor Inhibitor 0.5436 CYP450 3A4 inhibitor Non-inhibitor 0.7129 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6354 Ames test AMES toxic 0.5421 Carcinogenicity Non-carcinogens 0.8894 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4230 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9877 hERG inhibition (predictor II) Non-inhibitor 0.5982
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1019000000-b3b0614d4e723fcf41fb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0029000000-a0a0fe758c81cbb253de Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05r0-5069000000-93bdf5866c6af7a36964 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0100-0092000000-e22ca3683b0c338148de Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-0190000000-dd5e48d685304c1c23f4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0l6u-2090000000-834bbe94df201f411295 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]- 171.74431 predictedDeepCCS 1.0 (2019) [M+H]+ 174.10231 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.42375 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
- 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 11, 2020 03:42