NAV

(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE

Identification

Generic Name
(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE
DrugBank Accession Number
DB08314
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 267.079
Monoisotopic: 265.969090125
Chemical Formula
C10H7BrN2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin carboxylaseNot AvailableEscherichia coli (strain K12)
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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Benzoyl derivatives / Bromobenzenes / 2,5-disubstituted oxazoles / Aryl bromides / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organobromides
show 2 more
Substituents
2,5-disubstituted 1,3-oxazole / Amine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Aryl-phenylketone / Azacycle / Azole / Benzenoid / Benzoyl
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YDCMMVTWXORJGO-UHFFFAOYSA-N
InChI
InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)
IUPAC Name
5-(3-bromobenzoyl)-1,3-oxazol-2-amine
SMILES
NC1=NC=C(O1)C(=O)C1=CC(Br)=CC=C1

References

General References
Not Available
PubChem Compound
25271554
PubChem Substance
99444785
ChemSpider
25057748
BindingDB
32639
ChEMBL
CHEMBL1234904
ZINC
ZINC000053683069
PDBe Ligand
OA1
PDB Entries
2w6m

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 Solubility0.303 mg/mLALOGPS
logP2.05ALOGPS
logP1.92Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)13.58Chemaxon
pKa (Strongest Basic)1.32Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.12 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity59.02 m3·mol-1Chemaxon
Polarizability22.1 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.9883
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.9009
P-glycoprotein inhibitor INon-inhibitor0.9129
P-glycoprotein inhibitor IINon-inhibitor0.845
Renal organic cation transporterNon-inhibitor0.902
CYP450 2C9 substrateNon-substrate0.8664
CYP450 2D6 substrateNon-substrate0.8725
CYP450 3A4 substrateNon-substrate0.728
CYP450 1A2 substrateInhibitor0.914
CYP450 2C9 inhibitorNon-inhibitor0.5923
CYP450 2D6 inhibitorNon-inhibitor0.8926
CYP450 2C19 inhibitorNon-inhibitor0.5668
CYP450 3A4 inhibitorNon-inhibitor0.859
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5114
Ames testNon AMES toxic0.7072
CarcinogenicityNon-carcinogens0.8916
BiodegradationNot ready biodegradable0.9888
Rat acute toxicity2.4152 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9491
hERG inhibition (predictor II)Non-inhibitor0.9122
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-MSsplash10-001i-9820000000-30213dcd8e95a0c07e51
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-00418a8f1f510aeeae5c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-3190000000-afbe69d3ba7270e42e68
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02u0-0290000000-8ef4ed5a41bd4e368db5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9010000000-3cc315957a4e8db4a003
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-3920000000-bc8bcb9639589e1dd719
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-9110000000-4812025589c98ee80582
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]-147.35997
predicted
DeepCCS 1.0 (2019)
[M+H]+149.75554
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.80992
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Biotin carboxylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 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 September 15, 2010 21:30 / Updated at June 12, 2020 16:52