CRA_17312
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Identification
- Generic Name
- CRA_17312
- DrugBank Accession Number
- DB02084
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 472.4495
Monoisotopic: 472.138284392 - Chemical Formula
- C25H20N4O6
- 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
- Biphenyls and derivatives / Phenylpropanoic acids / Phenylimidazoles / Phenoxy compounds / Anisoles / Methoxybenzenes / Phenoxides / Alkyl aryl ethers / Dicarboxylic acids and derivatives / Heteroaromatic compounds show 9 more
- Substituents
- 2-phenylimidazole / 3-phenylpropanoic-acid / Alkyl aryl ether / Amidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Biphenyl 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
- HVNXYZZCSQONQC-OAHLLOKOSA-L
- InChI
- InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t15-/m1/s1
- IUPAC Name
- (3R)-3-[5-(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2'-methoxy-6-oxido-[1,1'-biphenyl]-3-yl]-3-carboxypropanoate
- SMILES
- [H][C@](CC([O-])=O)(C(O)=O)C1=CC(=C([O-])C(=C1)C1=NC2=C(N1)C=C(C=C2)C(N)=N)C1=CC=CC=C1OC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1o2z
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 0.0118 mg/mL ALOGPS logP 2.28 ALOGPS logP 0.69 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.61 Chemaxon pKa (Strongest Basic) 11.53 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 188.27 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 168.86 m3·mol-1 Chemaxon Polarizability 48.61 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7245 Blood Brain Barrier + 0.7216 Caco-2 permeable - 0.6695 P-glycoprotein substrate Substrate 0.5677 P-glycoprotein inhibitor I Non-inhibitor 0.8995 P-glycoprotein inhibitor II Non-inhibitor 0.7179 Renal organic cation transporter Non-inhibitor 0.7408 CYP450 2C9 substrate Non-substrate 0.7503 CYP450 2D6 substrate Non-substrate 0.8146 CYP450 3A4 substrate Non-substrate 0.6135 CYP450 1A2 substrate Inhibitor 0.6068 CYP450 2C9 inhibitor Non-inhibitor 0.7086 CYP450 2D6 inhibitor Non-inhibitor 0.8325 CYP450 2C19 inhibitor Non-inhibitor 0.5908 CYP450 3A4 inhibitor Non-inhibitor 0.7473 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5701 Ames test AMES toxic 0.509 Carcinogenicity Non-carcinogens 0.8859 Biodegradation Not ready biodegradable 0.9884 Rat acute toxicity 2.4780 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9737 hERG inhibition (predictor II) Non-inhibitor 0.8268
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]- 178.81575 predictedDeepCCS 1.0 (2019) [M+H]+ 180.73653 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.47694 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