KE9

(E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID

Created: 2015-08-15
Last modified:  2015-12-16

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count60
Aromatic Bond Count16
2D diagram of KE9
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Chemical Component Summary

Name(E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID
Systematic Name (OpenEye OEToolkits)(E)-3-[3,5-bis(fluoranyl)-4-[(1R,3R)-2-(2-fluoranyl-2-methyl-propyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
FormulaC25 H25 F3 N2 O2
Molecular Weight442.473
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
SMILESOpenEye OEToolkits1.7.6CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)C=CC(=O)O)F
Canonical SMILESCACTVS3.385 C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(\C=C\C(O)=O)cc4F
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)/C=C/C(=O)O)F
InChIInChI1.03 InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
InChIKeyInChI1.03 DFBDRVGWBHBJNR-BBNFHIFMSA-N

Drug Info: DrugBank

DrugBank IDDB15138 
NameAZD-9496
Groups investigational
DescriptionAZD-9496 is under investigation in clinical trial NCT02248090 (AZD9496 First Time in Patients Ascending Dose Study).
SynonymsAZD-9496
Categories
  • Acids, Carbocyclic
  • Heterocyclic Compounds, Fused-Ring
CAS number1639042-08-2

Related Resource References

Resource NameReference
Pharos CHEMBL3623004
PubChem 86287635
ChEMBL CHEMBL3623004