NAV

CRA-9334

Identification

Generic Name
CRA-9334
DrugBank Accession Number
DB02288
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 345.194
Monoisotopic: 344.027273705
Chemical Formula
C15H13BrN4O
Synonyms
Not Available
External IDs
  • CRA_9334
  • CRA-9334
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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 / Para cresols / O-bromophenols / Toluenes / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds
show 4 more
Substituents
2-bromophenol / 2-halophenol / 2-phenylimidazole / Amidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid
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
XKCHOMIJYLHXLI-UHFFFAOYSA-N
InChI
InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-bromo-4-methylbenzen-1-olate
SMILES
CC1=CC(Br)=C([O-])C(=C1)C1=NC2=CC(=CC=C2N1)C(N)=[NH2+]

References

General References
Not Available
PubChem Compound
10904076
PubChem Substance
46504724
ChemSpider
11452327
BindingDB
14331
ChEMBL
CHEMBL95097
ZINC
ZINC000013863698
PDBe Ligand
334
PDB Entries
1o3j / 1o3k

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 Solubility0.0116 mg/mLALOGPS
logP1.09ALOGPS
logP2.89Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)7.68Chemaxon
pKa (Strongest Basic)10.6Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area103.35 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity117.74 m3·mol-1Chemaxon
Polarizability33.1 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9896
Blood Brain Barrier+0.9322
Caco-2 permeable-0.6188
P-glycoprotein substrateNon-substrate0.5155
P-glycoprotein inhibitor INon-inhibitor0.8986
P-glycoprotein inhibitor IINon-inhibitor0.6795
Renal organic cation transporterNon-inhibitor0.6535
CYP450 2C9 substrateNon-substrate0.767
CYP450 2D6 substrateNon-substrate0.8009
CYP450 3A4 substrateNon-substrate0.6239
CYP450 1A2 substrateInhibitor0.8582
CYP450 2C9 inhibitorNon-inhibitor0.5174
CYP450 2D6 inhibitorInhibitor0.5
CYP450 2C19 inhibitorInhibitor0.6242
CYP450 3A4 inhibitorNon-inhibitor0.515
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7271
Ames testAMES toxic0.5381
CarcinogenicityNon-carcinogens0.8902
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7013 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9575
hERG inhibition (predictor II)Non-inhibitor0.6835
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-MSsplash10-0006-1139000000-59407f1d0a9dac6d1991
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-52de11e0b3bd6e3d7bf0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-0009000000-8458ff594726a82b4491
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-50292afda28d2c2c5884
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0049000000-ada78f60f637fe0f93e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0179000000-18248b3daca383a7c7d0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01zc-5691000000-c29807793534a46ea3d1
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]-160.27516
predicted
DeepCCS 1.0 (2019)
[M+H]+162.63976
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.73195
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 July 02, 2020 13:14