5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid (Q27449809)

CHEMBL2159737 (English)

18 October 2016

chemical formula

C₄₇H₅₀ClN₇O₆S₂

1 reference

CHEMBL2159737 (English)

18 October 2016

canonical SMILES

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)NC(CCN(C)C)CSC7=CC=CC=C7)[N+](=O)[O-])C(=O)O

1 reference

CHEMBL2159737 (English)

18 October 2016

isomeric SMILES

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)N[C@H](CCN(C)C)CSC7=CC=CC=C7)[N+](=O)[O-])C(=O)O

1 reference

CHEMBL2159737 (English)

InChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1

18 October 2016

Identifiers

InChI

1 reference

CHEMBL2159737 (English)

IUXZRSUDCUOHPK-DIPNUNPCSA-N

18 October 2016

InChIKey

1 reference

CHEMBL2159737 (English)

18 October 2016

1 reference

5-(4-Chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)-1-piperazinyl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid (English)

18 October 2016

2 references