IS1   

GtoPdb Ligand ID: 8517

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 84.23
Molecular weight 347.13
XLogP 2.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C(=Cc1ccco1)NC(=O)c1ccccc1)NCc1cccnc1
Isomeric SMILES O=C(/C(=C/c1ccco1)/NC(=O)c1ccccc1)NCc1cccnc1
InChI InChI=1S/C20H17N3O3/c24-19(16-7-2-1-3-8-16)23-18(12-17-9-5-11-26-17)20(25)22-14-15-6-4-10-21-13-15/h1-13H,14H2,(H,22,25)(H,23,24)/b18-12-
InChI Key ANTQNDKESCDJPE-PDGQHHTCSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(Z)-1-furan-2-yl-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
Database Links
ChEMBL Ligand CHEMBL1499206
GtoPdb PubChem SID 252166719
PubChem CID 2874943
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