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Identification
Name2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE
Accession NumberDB08315
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 307.3465
Monoisotopic: 307.132076803
Chemical FormulaC18H17N3O2
InChI KeyKIJXWOGFYAWTNC-UHFFFAOYSA-N
InChI
InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)
IUPAC Name
2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide
SMILES
NC1=NC=C(O1)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassOxazoles
Direct parent2,5-disubstituted Oxazoles
Alternative parentsBenzene and Substituted Derivatives; Primary Aromatic Amines; Tertiary Carboxylic Acid Amides; Tertiary Amines; Enolates; Carboxylic Acids; Polyamines
Substituentsbenzene; primary aromatic amine; tertiary carboxylic acid amide; tertiary amine; carboxamide group; carboxylic acid; polyamine; enolate; carboxylic acid derivative; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the 2,5-disubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2 and 5 only.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9973
Blood Brain Barrier + 0.9915
Caco-2 permeable + 0.518
P-glycoprotein substrate Non-substrate 0.7695
P-glycoprotein inhibitor I Non-inhibitor 0.8435
P-glycoprotein inhibitor II Non-inhibitor 0.6095
Renal organic cation transporter Non-inhibitor 0.6932
CYP450 2C9 substrate Non-substrate 0.8201
CYP450 2D6 substrate Non-substrate 0.801
CYP450 3A4 substrate Non-substrate 0.5995
CYP450 1A2 substrate Inhibitor 0.7387
CYP450 2C9 substrate Inhibitor 0.7229
CYP450 2D6 substrate Non-inhibitor 0.7611
CYP450 2C19 substrate Inhibitor 0.7576
CYP450 3A4 substrate Non-inhibitor 0.5747
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8869
Ames test AMES toxic 0.5678
Carcinogenicity Non-carcinogens 0.8464
Biodegradation Not ready biodegradable 0.9763
Rat acute toxicity 2.4614 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9098
hERG inhibition (predictor II) Non-inhibitor 0.6029
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.17e-02 g/lALOGPS
logP2.48ALOGPS
logP2.44ChemAxon
logS-3.6ALOGPS
pKa (strongest acidic)13.6ChemAxon
pKa (strongest basic)1.22ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area72.36ChemAxon
rotatable bond count5ChemAxon
refractivity88.92ChemAxon
polarizability31.53ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound25271555
PubChem Substance99444786
HETOA2
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Biotin carboxylase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Biotin carboxylase P24182 Details

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

Comments
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Drug created on September 15, 2010 15:30 / Updated on September 16, 2013 18:09