CRA_10656

Identification

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Name
CRA_10656
Accession Number
DB04470  (EXPT00271)
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: 324.377
Monoisotopic: 324.158625904
Chemical Formula
C18H20N4O2
InChI Key
HSHVHNIOQTZSOQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate
SMILES
CC(C)COC1=C([O-])C(=CC=C1)C1=NC2=CC(=CC=C2N1)C(N)=[NH2+]

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6119063
PubChem Substance
46506984
ChemSpider
20138879
BindingDB
50115857
ChEMBL
CHEMBL64676
HET
656
PDB Entries
1o2j / 1o2k

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 Solubility0.00757 mg/mLALOGPS
logP1.02ALOGPS
logP2.6ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.16ChemAxon
pKa (Strongest Basic)10.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.58 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity125.28 m3·mol-1ChemAxon
Polarizability36.4 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9916
Blood Brain Barrier+0.9139
Caco-2 permeable-0.6121
P-glycoprotein substrateSubstrate0.5783
P-glycoprotein inhibitor INon-inhibitor0.8647
P-glycoprotein inhibitor IIInhibitor0.6337
Renal organic cation transporterNon-inhibitor0.646
CYP450 2C9 substrateNon-substrate0.796
CYP450 2D6 substrateNon-substrate0.7528
CYP450 3A4 substrateNon-substrate0.5365
CYP450 1A2 substrateInhibitor0.7843
CYP450 2C9 inhibitorNon-inhibitor0.722
CYP450 2D6 inhibitorNon-inhibitor0.5191
CYP450 2C19 inhibitorInhibitor0.5436
CYP450 3A4 inhibitorNon-inhibitor0.7129
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6354
Ames testAMES toxic0.5421
CarcinogenicityNon-carcinogens0.8894
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4230 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9877
hERG inhibition (predictor II)Non-inhibitor0.5982
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 / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
Phenylbenzimidazole / 2-phenylimidazole / Phenoxy compound / Phenol ether / Alkyl aryl ether / 1-hydroxy-4-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Benzenoid / Azole
show 14 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. 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 August 02, 2019 07:34