6AK

4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid

Created: 2016-02-26
Last modified:  2017-01-18

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Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count0
Bond Count95
Aromatic Bond Count31
2D diagram of 6AK
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Chemical Component Summary

Name4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-[8-chloranyl-11-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1-oxidanylidene-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3~{H}-[1,4]diazepino[1,2-a]indol-2-yl]-1-methyl-indole-6-carboxylic acid
FormulaC39 H39 Cl2 N5 O4
Molecular Weight712.664
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1CCN(C(c4n1c3c(c2c(n(C)nc2C)C)c(Cl)ccc3c4CCCOc5cc(c(c(c5)C)Cl)C)=O)c6cc(cc7c6ccn7C)C(O)=O
SMILESCACTVS3.385Cn1ccc2c1cc(cc2N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)C(O)=O
SMILESOpenEye OEToolkits2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cc(cc6c5ccn6C)C(=O)O)c7c(nn(c7C)C)C)Cl
Canonical SMILESCACTVS3.385 Cn1ccc2c1cc(cc2N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cc(cc6c5ccn6C)C(=O)O)c7c(nn(c7C)C)C)Cl
InChIInChI1.03 InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
InChIKeyInChI1.03 BDINUPBROUJUMH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4086356
PubChem 118406960
ChEMBL CHEMBL4086356