OPC-51803   

GtoPdb Ligand ID: 2173

Synonyms: OPC51803
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 52.65
Molecular weight 453.22
XLogP 5.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(NC(=O)CC1CCCN(c2c1cccc2)C(=O)c1ccc(cc1Cl)N1CCCC1)C
Isomeric SMILES CC(NC(=O)C[C@H]1CCCN(c2c1cccc2)C(=O)c1ccc(cc1Cl)N1CCCC1)C
InChI InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1
InChI Key INGXCNVWWKKWOO-LJQANCHMSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide
Synonyms
OPC51803
Database Links
BindingDB Ligand 50117486
CAS Registry No. 192514-54-8 (source: Scifinder)
ChEMBL Ligand CHEMBL332447
GtoPdb PubChem SID 135650776
PubChem CID 3038506
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