BMS-561392   

GtoPdb Ligand ID: 6509

Synonyms: BMS 561392 | BMS561392 | DPC-333
Compound class: Synthetic organic
Comment: TNF alpha converting enzyme inhibitor
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 117.78
Molecular weight 476.24
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES ONC(=O)C(N1CCC(C1=O)(N)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)CC(C)C
Isomeric SMILES ONC(=O)[C@H](N1CC[C@@](C1=O)(N)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)CC(C)C
InChI InChI=1S/C27H32N4O4/c1-17(2)14-24(25(32)30-34)31-13-12-27(28,26(31)33)20-8-10-21(11-9-20)35-16-19-15-18(3)29-23-7-5-4-6-22(19)23/h4-11,15,17,24,34H,12-14,16,28H2,1-3H3,(H,30,32)/t24-,27-/m1/s1
InChI Key QVNZBDLTUKCPGJ-SHQCIBLASA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2R)-2-[(3R)-3-amino-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide
Synonyms
BMS 561392 | BMS561392 | DPC-333
Database Links
ChEMBL Ligand CHEMBL489100
GtoPdb PubChem SID 178103123
PubChem CID 9847838
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