LC6

7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid

Created:2013-10-10
Last modified:  2013-11-27

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Chemical Details

Formal Charge0
Atom Count109
Chiral Atom Count1
Bond Count115
Aromatic Bond Count39
2D diagram of LC6

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Chemical Component Summary

Name7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)7-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonylcarbamoyl]-2-methyl-phenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
FormulaC47 H46 N6 O8 S2
Molecular Weight887.034
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c7ccc(c3cccc4c(c(nn34)C(=O)O)CCCOc6c5ccccc5ccc6)c(c7)C
SMILESCACTVS3.385CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67
SMILESOpenEye OEToolkits1.7.6Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NC(CCN(C)C)CSc7ccccc7
Canonical SMILESCACTVS3.385 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7
InChIInChI1.03 InChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1
InChIKeyInChI1.03 BNBDPYUSBJEPGX-UUWRZZSWSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3126119
PubChem 72793176
ChEMBL CHEMBL3126119