NAV

CRA_1802

Identification

Generic Name
CRA_1802
DrugBank Accession Number
DB02875
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 270.2617
Monoisotopic: 270.091689199
Chemical Formula
C14H11FN4O
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 / P-fluorophenols / Fluorobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl fluorides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-phenylimidazole / 4-fluorophenol / 4-halophenol / Amidine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole
show 18 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
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-]

References

General References
Not Available
PubChem Compound
10869340
PubChem Substance
46508382
ChemSpider
20138882
BindingDB
50102777
ChEMBL
CHEMBL92277
ZINC
ZINC000002047580
PDBe Ligand
802
PDB Entries
1o35

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 Solubility0.0402 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-MSsplash10-0fkc-1190000000-8662cd7a5b433855f34e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-19094113042bc1f7122e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-0090000000-3b877abc93a33b02cf50
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-5d031c5641e374bfc727
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-a58f8bad53f01ce5bd07
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ul0-0590000000-84474ebbe4916e3e91fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052g-1920000000-374453d3878be930de80
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]-156.40028
predicted
DeepCCS 1.0 (2019)
[M+H]+158.79585
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.25293
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