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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassPyrazoles
Direct parentPhenylpyrazoles
Alternative parentsNaphthalenes; Anilines; Primary Aromatic Amines; Polyamines
Substituentsaniline; primary aromatic amine; benzene; polyamine; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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 + 1.0
Blood Brain Barrier + 0.9401
Caco-2 permeable - 0.5057
P-glycoprotein substrate Non-substrate 0.6047
P-glycoprotein inhibitor I Non-inhibitor 0.5889
P-glycoprotein inhibitor II Inhibitor 0.6113
Renal organic cation transporter Non-inhibitor 0.9021
CYP450 2C9 substrate Non-substrate 0.7042
CYP450 2D6 substrate Non-substrate 0.7992
CYP450 3A4 substrate Substrate 0.5575
CYP450 1A2 substrate Non-inhibitor 0.5681
CYP450 2C9 substrate Inhibitor 0.5488
CYP450 2D6 substrate Non-inhibitor 0.8806
CYP450 2C19 substrate Inhibitor 0.8378
CYP450 3A4 substrate Non-inhibitor 0.6475
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8017
Ames test Non AMES toxic 0.5798
Carcinogenicity Non-carcinogens 0.7793
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6740 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9876
hERG inhibition (predictor II) Non-inhibitor 0.5877
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.28e-03 g/lALOGPS
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 area84.97ChemAxon
rotatable bond count4ChemAxon
refractivity123.11ChemAxon
polarizability43.68ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound25174101
PubChem Substance99443353
ChemSpider24604865
HET1AU
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