CRA_10972

Identification

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Name
CRA_10972
Accession Number
DB02989  (EXPT00346)
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: 358.822
Monoisotopic: 358.119653579
Chemical Formula
C18H19ClN4O2
InChI Key
RTSLVPMQUZXPBZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
IUPAC Name
6-chloro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide
SMILES
CC(C)COC1=CC=CC(C2=NC3=C(N2)C=C(Cl)C(=C3)C(N)=N)=C1O

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
5326669
PubChem Substance
46507947
ChemSpider
20138883
BindingDB
50115858
ChEMBL
CHEMBL62492
HET
972
PDB Entries
1o2p

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 Solubility0.00956 mg/mLALOGPS
logP3.51ALOGPS
logP3.08ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.01ChemAxon
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area108.01 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity118.74 m3·mol-1ChemAxon
Polarizability38.63 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9927
Blood Brain Barrier+0.9316
Caco-2 permeable-0.5629
P-glycoprotein substrateSubstrate0.5652
P-glycoprotein inhibitor INon-inhibitor0.8907
P-glycoprotein inhibitor IIInhibitor0.7282
Renal organic cation transporterNon-inhibitor0.634
CYP450 2C9 substrateNon-substrate0.8027
CYP450 2D6 substrateNon-substrate0.7846
CYP450 3A4 substrateSubstrate0.5196
CYP450 1A2 substrateInhibitor0.794
CYP450 2C9 inhibitorNon-inhibitor0.6053
CYP450 2D6 inhibitorNon-inhibitor0.6181
CYP450 2C19 inhibitorInhibitor0.6165
CYP450 3A4 inhibitorNon-inhibitor0.5642
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7398
Ames testNon AMES toxic0.5569
CarcinogenicityNon-carcinogens0.8521
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5097 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9828
hERG inhibition (predictor II)Non-inhibitor0.5499
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 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
Phenylimidazoles / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / Aryl chlorides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds
show 2 more
Substituents
Phenylbenzimidazole / 2-phenylimidazole / Phenoxy compound / Phenol ether / Alkyl aryl ether / 1-hydroxy-4-unsubstituted benzenoid / Phenol / Aryl chloride / Aryl halide / Monocyclic benzene moiety
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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 17:31