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targets (2)
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Identification
Name 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
Accession Number DB06882
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number Not Available
Weight Average: 399.4882
Monoisotopic: 399.205910447
Chemical Formula C24H25N5O
InChI Key InChIKey=HJWMLCDGRWWLAQ-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)
Plain Text
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
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
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
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
Property Value Source
water solubility 5.28e-03 g/l ALOGPS
logP 4.36 ALOGPS
logP 5.39 ChemAxon
logS -4.9 ALOGPS
pKa (strongest acidic) 11.23 ChemAxon
pKa (strongest basic) 4.33 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 3 ChemAxon
hydrogen donor count 3 ChemAxon
polar surface area 84.97 ChemAxon
rotatable bond count 4 ChemAxon
refractivity 123.11 ChemAxon
polarizability 43.68 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 25174101 Link_out
PubChem Substance 99443353 Link_out
ChemSpider 24604865 Link_out
HET 1AU Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries Not Available
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Proto-oncogene tyrosine-protein kinase Src

Pharmacological action: unknown
Organism class: human
UniProt ID: P12931 Link_out
Gene: SRC Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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

Pharmacological action: unknown

Responds to activation by environmental stress, pro- inflammatory cytokines and lipopolysaccharide (LPS) by phosphorylating a number of transcription factors, such as ELK1 and ATF2 and several downstream kinases, such as MAPKAPK2 and MAPKAPK5. Plays a critical role in the production of some cytokines, for example IL-6. May play a role in stabilization of EPO mRNA during hypoxic stress. Isoform Mxi2 activation is stimulated by mitogens and oxidative stress and only poorly phosphorylates ELK1 and ATF2. Isoform Exip may play a role in the early onset of apoptosis

Organism class: human
UniProt ID: Q16539 Link_out
Gene: MAPK14 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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
Comments
Drug created on September 15, 2010 15:17 / Updated on February 08, 2013 16:24