Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB03595
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- CRA_9785
- DrugBank Accession Number
- DB03595
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for CRA_9785 (DB03595)
- Weight
- Average: 336.2686
Monoisotopic: 336.083410231 - Chemical Formula
- C15H11F3N4O2
- 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
- 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 / Phenol ethers / Phenoxy compounds / Phenoxides / Heteroaromatic compounds / Trihalomethanes / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds show 6 more
- Substituents
- 2-phenylimidazole / Alkyl fluoride / Alkyl halide / Amidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carboximidamide / Carboxylic acid amidine show 19 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
- PJUALJXOBAXGBO-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
- IUPAC Name
- 2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-(trifluoromethoxy)benzen-1-olate
- SMILES
- NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC(OC(F)(F)F)=CC=C1[O-]
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 0.0176 mg/mL ALOGPS logP 1.32 ALOGPS logP 2.92 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 8.77 Chemaxon pKa (Strongest Basic) 10.59 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 4 Chemaxon Refractivity 108.14 m3·mol-1 Chemaxon Polarizability 30.72 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 + 0.9965 Blood Brain Barrier + 0.9664 Caco-2 permeable - 0.5984 P-glycoprotein substrate Non-substrate 0.5957 P-glycoprotein inhibitor I Non-inhibitor 0.8486 P-glycoprotein inhibitor II Inhibitor 0.6062 Renal organic cation transporter Non-inhibitor 0.6992 CYP450 2C9 substrate Non-substrate 0.8223 CYP450 2D6 substrate Non-substrate 0.7877 CYP450 3A4 substrate Non-substrate 0.637 CYP450 1A2 substrate Inhibitor 0.7542 CYP450 2C9 inhibitor Inhibitor 0.5385 CYP450 2D6 inhibitor Non-inhibitor 0.6258 CYP450 2C19 inhibitor Inhibitor 0.6515 CYP450 3A4 inhibitor Non-inhibitor 0.6801 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.508 Ames test Non AMES toxic 0.5221 Carcinogenicity Non-carcinogens 0.882 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 3.0943 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9826 hERG inhibition (predictor II) Non-inhibitor 0.5856
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014r-4198000000-ac6eb08363c7c66eb5fc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-6c3a86e622412b78ec10 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-0069000000-69423cc60a8a0a4425f8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0092000000-53d414a1a77b29ab564e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-4c1b8b8dd6e32eb47c58 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0961000000-5fdaca4d9cd3cbdb43ff Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-2921000000-dbdf38aed9761d0b32fd 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]- 164.9879 predictedDeepCCS 1.0 (2019) [M+H]+ 167.3459 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.11191 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
- 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