7HC

(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide

Created:2016-10-27
Last modified:  2016-11-09

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count4
Bond Count76
Aromatic Bond Count12
2D diagram of 7HC
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Chemical Component Summary

Name(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Systematic Name (OpenEye OEToolkits)(2'~{R},3~{R},3'~{S},5'~{S})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-~{N}-(4-oxidanylcyclohexyl)-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-2'-carboxamide
FormulaC29 H34 Cl2 F N3 O3
Molecular Weight562.503
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C5C3(C(c1c(F)c(ccc1)Cl)C(C(NC2CCC(O)CC2)=O)NC3CC(C)(C)C)c4c(cc(cc4)Cl)N5
SMILESCACTVS3.385CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[CH]5CC[CH](O)CC5
SMILESOpenEye OEToolkits2.0.6CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NC4CCC(CC4)O)c5cccc(c5F)Cl
Canonical SMILESCACTVS3.385 CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[C@@H]5CC[C@@H](O)CC5
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)NC4CCC(CC4)O)c5cccc(c5F)Cl
InChIInChI1.03 InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1
InChIKeyInChI1.03 IDKAKZRYYDCJDU-HBMMIIHUSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB12541 
NameSAR-405838
Groups investigational
DescriptionSAR405838 has been used in trials studying the treatment of Neoplasm Malignant.
SynonymsSAR-405838
Categories
  • Heterocyclic Compounds, Fused-Ring
  • P-glycoprotein substrates
CAS number1303607-60-4

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Cellular tumor antigen p53MEEPQSDPSVEPPLSQETFSDLWKLLPENNVLSPLPSQAMDDLMLSPDDI...unknownmodulator
ATP-dependent translocase ABCB1MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...unknownsubstrate
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