1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea

Identification

Name
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
Accession Number
DB06883
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 349.4295
Monoisotopic: 349.190260383
Chemical Formula
C20H23N5O
InChI Key
DHNYNLNKNQJSHF-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10915062
PubChem Substance
99443354
ChemSpider
9090317
BindingDB
50115216
ChEMBL
CHEMBL87580
HET
1AW
PDB Entries
3f3u

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
N-phenylureas / Aniline and substituted anilines / Heteroaromatic compounds / Ureas / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Phenylpyrazole / N-phenylurea / Aniline or substituted anilines / Monocyclic benzene moiety / Benzenoid / Heteroaromatic compound / Carbonic acid derivative / Urea / Azacycle / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 recept...
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 December 01, 2017 15:42