compound 15a [PMID: 22464687]

Ligand id: 7578

Name: compound 15a [PMID: 22464687]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 90.23
Molecular weight 538.19
XLogP 4.06
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
Database Links
ChEMBL Ligand CHEMBL2057280
GtoPdb PubChem SID 223365913
PubChem CID 57778011
RCSB PDB Ligand D3A
Search Google for chemical match using the InChIKey MSSQOQPKGAMUSY-LEAFIULHSA-N
Search Google for chemicals with the same backbone MSSQOQPKGAMUSY
Search UniChem for chemical match using the InChIKey MSSQOQPKGAMUSY-LEAFIULHSA-N
Search UniChem for chemicals with the same backbone MSSQOQPKGAMUSY
SynPHARM 81930 (in complex with squalene synthase )