YM 471   Click here for help

GtoPdb Ligand ID: 2205

Synonyms: YM-471
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 72.96
Molecular weight 648.29
XLogP 6.75
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(C1CCN(CC1)C(=O)C=C1c2ccccc2N(CCC1(F)F)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1)C
Isomeric SMILES CN(C1CCN(CC1)C(=O)/C=C\1/c2ccccc2N(CCC1(F)F)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1)C
InChI InChI=1S/C39H38F2N4O3/c1-43(2)30-20-23-44(24-21-30)36(46)26-34-33-14-8-9-15-35(33)45(25-22-39(34,40)41)38(48)28-16-18-29(19-17-28)42-37(47)32-13-7-6-12-31(32)27-10-4-3-5-11-27/h3-19,26,30H,20-25H2,1-2H3,(H,42,47)/b34-26-
InChI Key ICRPTZMWRJGNQI-CLIDGEQKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[(5Z)-5-[2-(4-dimethylaminopiperidin-1-yl)-2-oxoethylidene]-4,4-difluoro2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
Synonyms Click here for help
YM-471
Database Links Click here for help
BindingDB Ligand 50108498
ChEMBL Ligand CHEMBL307483
GtoPdb PubChem SID 135651348
PubChem CID 9810140
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