Identification
Name1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
Accession NumberDB06883
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 349.4295
Monoisotopic: 349.190260383
Chemical FormulaC20H23N5O
InChI KeyDHNYNLNKNQJSHF-UHFFFAOYSA-N
InChI
InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
IUPAC Name
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-phenylurea
SMILES
CC(C)(C)C1=NN(C(NC(=O)NC2=CC=CC=C2)=C1)C1=CC=CC(N)=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Proto-oncogene tyrosine-protein kinase SrcProteinunknownNot AvailableHumanP12931 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0198 mg/mLALOGPS
logP3.64ALOGPS
logP4.4ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.55ChemAxon
pKa (Strongest Basic)4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.97 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity106.66 m3·mol-1ChemAxon
Polarizability37.77 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9386
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6662
P-glycoprotein inhibitor INon-inhibitor0.6913
P-glycoprotein inhibitor IINon-inhibitor0.7117
Renal organic cation transporterNon-inhibitor0.8966
CYP450 2C9 substrateNon-substrate0.6869
CYP450 2D6 substrateNon-substrate0.8051
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.6211
CYP450 2C9 inhibitorNon-inhibitor0.5412
CYP450 2D6 inhibitorNon-inhibitor0.9139
CYP450 2C19 inhibitorInhibitor0.8447
CYP450 3A4 inhibitorNon-inhibitor0.59
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7377
Ames testNon AMES toxic0.5992
CarcinogenicityNon-carcinogens0.7586
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5634 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9895
hERG inhibition (predictor II)Non-inhibitor0.6337
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassAzoles
Direct ParentPhenylpyrazoles
Alternative ParentsN-phenylureas / Aniline and substituted anilines / Primary aromatic amines / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsPhenylpyrazole / N-phenylurea / Aniline or substituted anilines / Monocyclic benzene moiety / Primary aromatic amine / Benzenoid / Heteroaromatic compound / Urea / Azacycle / Amine
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sh3/sh2 adaptor activity
Specific Function:
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion receptors, receptor protein tyrosine kinases, G protein-coupled receptors as well as cytokine receptors. Participates in signaling pathways that control a diverse spectrum of biological activities including...
Gene Name:
SRC
Uniprot ID:
P12931
Uniprot Name:
Proto-oncogene tyrosine-protein kinase Src
Molecular Weight:
59834.295 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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:17 / Updated on June 11, 2017 21:02