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Identification
Name1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
Accession NumberDB06882
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: 399.4882
Monoisotopic: 399.205910447
Chemical FormulaC24H25N5O
InChI KeyHJWMLCDGRWWLAQ-UHFFFAOYSA-N
InChI
InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
IUPAC Name
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(naphthalen-1-yl)urea
SMILES
CC(C)(C)C1=NN(C(NC(=O)NC2=C3C=CC=CC3=CC=C2)=C1)C1=CC=CC(N)=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Naphthalene
  • Substituted aniline
  • Aniline
  • Benzenoid
  • Primary aromatic amine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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+1.0
Blood Brain Barrier+0.9401
Caco-2 permeable-0.5057
P-glycoprotein substrateNon-substrate0.6047
P-glycoprotein inhibitor INon-inhibitor0.5889
P-glycoprotein inhibitor IIInhibitor0.6113
Renal organic cation transporterNon-inhibitor0.9021
CYP450 2C9 substrateNon-substrate0.7042
CYP450 2D6 substrateNon-substrate0.7992
CYP450 3A4 substrateSubstrate0.5575
CYP450 1A2 substrateNon-inhibitor0.5681
CYP450 2C9 substrateInhibitor0.5488
CYP450 2D6 substrateNon-inhibitor0.8806
CYP450 2C19 substrateInhibitor0.8378
CYP450 3A4 substrateNon-inhibitor0.6475
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8017
Ames testNon AMES toxic0.5798
CarcinogenicityNon-carcinogens0.7793
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6740 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9876
hERG inhibition (predictor II)Non-inhibitor0.5877
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00528 mg/mLALOGPS
logP4.36ALOGPS
logP5.39ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.23ChemAxon
pKa (Strongest Basic)4.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.97 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity123.11 m3·mol-1ChemAxon
Polarizability43.68 Å3ChemAxon
Number of Rings4ChemAxon
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. Proto-oncogene tyrosine-protein kinase Src

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Proto-oncogene tyrosine-protein kinase Src P12931 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

2. Mitogen-activated protein kinase 14

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 14 Q16539 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 15:17 / Updated on September 16, 2013 18:04