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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Benzylamine
  • 2,5-disubstituted 1,3-oxazole
  • Primary aromatic amine
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Tertiary amine
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9973
Blood Brain Barrier+0.9915
Caco-2 permeable+0.518
P-glycoprotein substrateNon-substrate0.7695
P-glycoprotein inhibitor INon-inhibitor0.8435
P-glycoprotein inhibitor IINon-inhibitor0.6095
Renal organic cation transporterNon-inhibitor0.6932
CYP450 2C9 substrateNon-substrate0.8201
CYP450 2D6 substrateNon-substrate0.801
CYP450 3A4 substrateNon-substrate0.5995
CYP450 1A2 substrateInhibitor0.7387
CYP450 2C9 substrateInhibitor0.7229
CYP450 2D6 substrateNon-inhibitor0.7611
CYP450 2C19 substrateInhibitor0.7576
CYP450 3A4 substrateNon-inhibitor0.5747
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8869
Ames testAMES toxic0.5678
CarcinogenicityNon-carcinogens0.8464
BiodegradationNot ready biodegradable0.9763
Rat acute toxicity2.4614 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9098
hERG inhibition (predictor II)Non-inhibitor0.6029
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0717 mg/mLALOGPS
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 Area72.36 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.92 m3·mol-1ChemAxon
Polarizability31.53 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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

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