NAV

CRA_9785

Identification

Generic Name
CRA_9785
DrugBank Accession Number
DB03595
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 336.2686
Monoisotopic: 336.083410231
Chemical Formula
C15H11F3N4O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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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
Phenylimidazoles / Phenol ethers / Phenoxy compounds / Phenoxides / Heteroaromatic compounds / Trihalomethanes / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds
show 6 more
Substituents
2-phenylimidazole / Alkyl fluoride / Alkyl halide / Amidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carboximidamide / Carboxylic acid amidine
show 19 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
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-]

References

General References
Not Available
PubChem Compound
22556917
PubChem Substance
46507943
ChemSpider
11452218
BindingDB
14357
ZINC
ZINC000038377601
PDBe Ligand
785
PDB Entries
1o3m / 1o3n / 1o3o

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-014r-4198000000-ac6eb08363c7c66eb5fc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-6c3a86e622412b78ec10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0069000000-69423cc60a8a0a4425f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0092000000-53d414a1a77b29ab564e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-4c1b8b8dd6e32eb47c58
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0961000000-5fdaca4d9cd3cbdb43ff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2921000000-dbdf38aed9761d0b32fd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.9879
predicted
DeepCCS 1.0 (2019)
[M+H]+167.3459
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.11191
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52