MEL57A   Click here for help

GtoPdb Ligand ID: 6260

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 17
Topological polar surface area 99.24
Molecular weight 737.37
XLogP 5.24
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1OC)C(CN(CC=CCN1C=Cc2c(CC1=O)cc(c(c2)OC)OC)CC=CCN1C=Cc2c(CC1=O)cc(c(c2)OC)OC)C
Isomeric SMILES COc1cc(ccc1OC)[C@H](CN(C/C=C\CN1C=Cc2c(CC1=O)cc(c(c2)OC)OC)C/C=C\CN1C=Cc2c(CC1=O)cc(c(c2)OC)OC)C
InChI InChI=1S/C43H51N3O8/c1-30(31-12-13-36(49-2)37(22-31)50-3)29-44(16-8-10-18-45-20-14-32-23-38(51-4)40(53-6)25-34(32)27-42(45)47)17-9-11-19-46-21-15-33-24-39(52-5)41(54-7)26-35(33)28-43(46)48/h8-15,20-26,30H,16-19,27-29H2,1-7H3/b10-8-,11-9-/t30-/m0/s1
InChI Key WCJGGTAAPIAIJS-PSEQGZRXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(Z)-4-[[(Z)-4-(7, 8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3, 4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7, 8-dimethoxy-1H-3-benzazepin-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL1253475
GtoPdb PubChem SID 178102880
PubChem CID 46937420
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