CRA_9785

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
CRA_9785
Accession Number
DB03595  (EXPT00302)
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: 336.2686
Monoisotopic: 336.083410231
Chemical Formula
C15H11F3N4O2
InChI Key
PJUALJXOBAXGBO-UHFFFAOYSA-N
InChI
InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-(trifluoromethoxy)benzen-1-olate
SMILES
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC(OC(F)(F)F)=CC=C1[O-]

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
22556917
PubChem Substance
46507943
ChemSpider
11452218
BindingDB
14357
HET
785
PDB Entries
1o3m / 1o3n / 1o3o

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 Solubility0.0176 mg/mLALOGPS
logP1.32ALOGPS
logP2.92ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)10.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.58 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity108.14 m3·mol-1ChemAxon
Polarizability30.72 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier+0.9664
Caco-2 permeable-0.5984
P-glycoprotein substrateNon-substrate0.5957
P-glycoprotein inhibitor INon-inhibitor0.8486
P-glycoprotein inhibitor IIInhibitor0.6062
Renal organic cation transporterNon-inhibitor0.6992
CYP450 2C9 substrateNon-substrate0.8223
CYP450 2D6 substrateNon-substrate0.7877
CYP450 3A4 substrateNon-substrate0.637
CYP450 1A2 substrateInhibitor0.7542
CYP450 2C9 inhibitorInhibitor0.5385
CYP450 2D6 inhibitorNon-inhibitor0.6258
CYP450 2C19 inhibitorInhibitor0.6515
CYP450 3A4 inhibitorNon-inhibitor0.6801
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.508
Ames testNon AMES toxic0.5221
CarcinogenicityNon-carcinogens0.882
BiodegradationNot ready biodegradable1.0
Rat acute toxicity3.0943 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9826
hERG inhibition (predictor II)Non-inhibitor0.5856
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
Phenylimidazoles / Phenol ethers / Phenoxy compounds / Phenoxides / Heteroaromatic compounds / Trihalomethanes / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds
show 6 more
Substituents
Phenylbenzimidazole / 2-phenylimidazole / Phenoxy compound / Phenol ether / Phenoxide / Monocyclic benzene moiety / Benzenoid / Azole / Imidazole / Heteroaromatic compound
show 19 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. 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 June 04, 2019 05:53