9YA

2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

Created: 2017-06-26
Last modified:  2018-01-17

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count71
Aromatic Bond Count28
2D diagram of 9YA
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Chemical Component Summary

Name2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[5-(cyclopropylmethyl)-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
FormulaC30 H26 N4 O4 S2
Molecular Weight570.682
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3CC3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6
SMILESCACTVS3.385N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c5ccccc5)c6scc(n6)C(O)=O)cc1
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)N
Canonical SMILESCACTVS3.385 N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c5ccccc5)c6scc(n6)C(O)=O)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
InChIKeyInChI1.03 ALJORCZKMBZYCR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4081890
PubChem 131955127
ChEMBL CHEMBL4081890