CRA_10991
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Identification
- Generic Name
- CRA_10991
- DrugBank Accession Number
- DB01771
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 369.845
Monoisotopic: 369.124404606 - Chemical Formula
- C20H20ClN3O2
- Synonyms
- Not Available
- External IDs
- CRA_10991
- CRA-10991
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
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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 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 2-phenylindoles
- Alternative Parents
- Phenylpyrroles / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / Aryl chlorides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds show 3 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / 2-phenylindole / 2-phenylpyrrole / Alkyl aryl ether / Amidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid show 18 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
- QXAURVOBXQBPAP-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
- IUPAC Name
- 2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate
- SMILES
- NC(=[NH2+])C1=C(Cl)C=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]
References
- General References
- Not Available
- External Links
- PDB Entries
- 1o2q
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 0.000264 mg/mL ALOGPS logP 1.81 ALOGPS logP 3.59 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 9.49 Chemaxon pKa (Strongest Basic) 10.14 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.69 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 124.84 m3·mol-1 Chemaxon Polarizability 40.25 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 + 0.983 Blood Brain Barrier + 0.972 Caco-2 permeable - 0.5763 P-glycoprotein substrate Non-substrate 0.5781 P-glycoprotein inhibitor I Non-inhibitor 0.8928 P-glycoprotein inhibitor II Non-inhibitor 0.6474 Renal organic cation transporter Non-inhibitor 0.5793 CYP450 2C9 substrate Non-substrate 0.7696 CYP450 2D6 substrate Non-substrate 0.7775 CYP450 3A4 substrate Non-substrate 0.5418 CYP450 1A2 substrate Inhibitor 0.7299 CYP450 2C9 inhibitor Inhibitor 0.5264 CYP450 2D6 inhibitor Non-inhibitor 0.6421 CYP450 2C19 inhibitor Inhibitor 0.7146 CYP450 3A4 inhibitor Non-inhibitor 0.5653 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8188 Ames test Non AMES toxic 0.6193 Carcinogenicity Non-carcinogens 0.8997 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6220 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9219 hERG inhibition (predictor II) Inhibitor 0.5455
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01b9-7009000000-9a550cfc298162e71bb6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uki-0069000000-dfa0ff840983e9a82fb9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1009000000-bcd68f85fdfffd4aff03 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ku-6098000000-3dea52e9d3da62611d59 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-9028000000-54f83fc09110b3b0194a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9011000000-d7464cad196900dbea7e 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]- 179.13257 predictedDeepCCS 1.0 (2019) [M+H]+ 181.49059 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.64046 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 June 12, 2020 16:52