CRA_1802

Identification

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Name
CRA_1802
Accession Number
DB02875  (EXPT00318)
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: 270.2617
Monoisotopic: 270.091689199
Chemical Formula
C14H11FN4O
InChI Key
JOGOACSSLJEREC-UHFFFAOYSA-N
InChI
InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzen-1-olate
SMILES
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC(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
10869340
PubChem Substance
46508382
ChemSpider
20138882
BindingDB
50102777
ChEMBL
CHEMBL92277
HET
802
PDB Entries
1o35

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 Solubility0.0402 mg/mLALOGPS
logP0.47ALOGPS
logP1.64ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.4ChemAxon
pKa (Strongest Basic)10.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.35 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.29 m3·mol-1ChemAxon
Polarizability27.36 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9874
Blood Brain Barrier+0.9637
Caco-2 permeable-0.6132
P-glycoprotein substrateNon-substrate0.5889
P-glycoprotein inhibitor INon-inhibitor0.8946
P-glycoprotein inhibitor IINon-inhibitor0.7356
Renal organic cation transporterNon-inhibitor0.664
CYP450 2C9 substrateNon-substrate0.8263
CYP450 2D6 substrateNon-substrate0.8083
CYP450 3A4 substrateNon-substrate0.6611
CYP450 1A2 substrateInhibitor0.787
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorInhibitor0.5696
CYP450 2C19 inhibitorInhibitor0.6642
CYP450 3A4 inhibitorNon-inhibitor0.7469
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6254
Ames testAMES toxic0.5331
CarcinogenicityNon-carcinogens0.8902
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.8606 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9659
hERG inhibition (predictor II)Non-inhibitor0.6717
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 / P-fluorophenols / Fluorobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl fluorides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Phenylbenzimidazole / 2-phenylimidazole / 4-fluorophenol / 4-halophenol / 1-hydroxy-2-unsubstituted benzenoid / Fluorobenzene / Halobenzene / Phenol / Aryl fluoride / Aryl halide
show 18 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 05:40