JNJ-5207787   Click here for help

GtoPdb Ligand ID: 3504

Synonyms: JNJ5207787
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 67.65
Molecular weight 510.3
XLogP 5.42
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)C=CC(=O)N(c1ccc2c(c1)N(CC2)C(=O)C)C1CCN(CC1)CCC1CCCC1
Isomeric SMILES N#Cc1cccc(c1)/C=C/C(=O)N(c1ccc2c(c1)N(CC2)C(=O)C)C1CCN(CC1)CCC1CCCC1
InChI InChI=1S/C32H38N4O2/c1-24(37)35-20-14-28-10-11-30(22-31(28)35)36(32(38)12-9-26-7-4-8-27(21-26)23-33)29-15-18-34(19-16-29)17-13-25-5-2-3-6-25/h4,7-12,21-22,25,29H,2-3,5-6,13-20H2,1H3/b12-9+
InChI Key DSEJCLDJIFTPPH-FMIVXFBMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(3-cyanophenyl)-N-[1-(2-cyclopentylethyl)piperidin-4-yl]prop-2-enamide
Synonyms Click here for help
JNJ5207787
Database Links Click here for help
CAS Registry No. 683746-68-1
ChEBI CHEBI:126693
ChEMBL Ligand CHEMBL21283
GtoPdb PubChem SID 178100491
PubChem CID 10324083
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Tocris
JNJ 5207787
Cat. No. 4018