CRA_9678
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Identification
- Generic Name
- CRA_9678
- DrugBank Accession Number
- DB04563
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 387.207
Monoisotopic: 386.014028944 - Chemical Formula
- C17H13BrN3O3
- 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 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 / O-bromophenols / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Carboxylic acid salts / Azacyclic compounds / Carboxamidines / Carboximidamides / Carboxylic acids show 6 more
- Substituents
- 2-bromophenol / 2-halophenol / 2-phenylindole / 2-phenylpyrrole / Amidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid show 23 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
- VIZNZQTZRMTYPZ-UHFFFAOYSA-M
- InChI
- InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1
- IUPAC Name
- 2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetate
- SMILES
- NC(=N)C1=CC2=C(NC(=C2)C2=C(O)C(Br)=CC(CC([O-])=O)=C2)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1o3l
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 0.0252 mg/mL ALOGPS logP 2.85 ALOGPS logP 1.01 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.14 Chemaxon pKa (Strongest Basic) 11.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 126.02 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 115.58 m3·mol-1 Chemaxon Polarizability 35.98 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 + 0.9692 Blood Brain Barrier + 0.9363 Caco-2 permeable - 0.6024 P-glycoprotein substrate Non-substrate 0.6672 P-glycoprotein inhibitor I Non-inhibitor 0.9359 P-glycoprotein inhibitor II Non-inhibitor 0.8066 Renal organic cation transporter Non-inhibitor 0.7115 CYP450 2C9 substrate Non-substrate 0.7817 CYP450 2D6 substrate Non-substrate 0.8049 CYP450 3A4 substrate Non-substrate 0.6533 CYP450 1A2 substrate Inhibitor 0.7131 CYP450 2C9 inhibitor Non-inhibitor 0.5208 CYP450 2D6 inhibitor Non-inhibitor 0.7344 CYP450 2C19 inhibitor Inhibitor 0.559 CYP450 3A4 inhibitor Non-inhibitor 0.6239 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6819 Ames test Non AMES toxic 0.7006 Carcinogenicity Non-carcinogens 0.8621 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.6448 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.982 hERG inhibition (predictor II) Non-inhibitor 0.8246
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 174.87737 predictedDeepCCS 1.0 (2019) [M+H]+ 177.42818 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.4005 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