1AW

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

Created: 2008-11-05
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count18
2D diagram of 1AW
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Chemical Component Summary

Name1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
Synonyms1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea
Systematic Name (OpenEye OEToolkits)3-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-1-phenyl-urea
FormulaC20 H23 N5 O
Molecular Weight349.43
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(Nc1ccccc1)Nc3cc(nn3c2cc(ccc2)N)C(C)(C)C
SMILESCACTVS3.341CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
SMILESOpenEye OEToolkits1.5.0CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3
Canonical SMILESCACTVS3.341 CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3
InChIInChI1.03 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)
InChIKeyInChI1.03 DHNYNLNKNQJSHF-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB06883 
Name1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
Groups experimental
Synonyms1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea

Drug Targets

NameTarget SequencePharmacological ActionActions
Proto-oncogene tyrosine-protein kinase SrcMGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGP...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 10915062
ChEMBL CHEMBL87580