CRA_10762

Identification

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Name
CRA_10762
Accession Number
DB02366  (EXPT00299)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 362.812
Monoisotopic: 362.093438829
Chemical Formula
C20H15ClN4O
InChI Key
RPGVMAPDADAHPV-UHFFFAOYSA-N
InChI
InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
IUPAC Name
6-chloro-2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazole-5-carboximidamide
SMILES
NC(=N)C1=CC2=C(NC(=N2)C2=CC=CC(C3=CC=CC=C3)=C2O)C=C1Cl

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
6102594
PubChem Substance
46508259
ChemSpider
20138880
BindingDB
14153
HET
762
PDB Entries
1o2l / 1o2m / 1o2n

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00305 mg/mLALOGPS
logP4.02ALOGPS
logP3.67ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.78 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity123.66 m3·mol-1ChemAxon
Polarizability38.95 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9874
Blood Brain Barrier+0.9589
Caco-2 permeable-0.5928
P-glycoprotein substrateNon-substrate0.6098
P-glycoprotein inhibitor INon-inhibitor0.945
P-glycoprotein inhibitor IINon-inhibitor0.75
Renal organic cation transporterNon-inhibitor0.6286
CYP450 2C9 substrateNon-substrate0.7917
CYP450 2D6 substrateNon-substrate0.8115
CYP450 3A4 substrateNon-substrate0.6292
CYP450 1A2 substrateInhibitor0.8125
CYP450 2C9 inhibitorNon-inhibitor0.5612
CYP450 2D6 inhibitorInhibitor0.5572
CYP450 2C19 inhibitorInhibitor0.5683
CYP450 3A4 inhibitorNon-inhibitor0.6892
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.611
Ames testNon AMES toxic0.5162
CarcinogenicityNon-carcinogens0.8859
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7035 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9428
hERG inhibition (predictor II)Non-inhibitor0.7263
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Phenylimidazoles / 1-hydroxy-4-unsubstituted benzenoids / Aryl chlorides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 2 more
Substituents
Phenylbenzimidazole / Biphenyl / 2-phenylimidazole / 1-hydroxy-4-unsubstituted benzenoid / Phenol / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Benzenoid / Azole
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Trypsin-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:19