compound 4 [PMID: 26191369]   

GtoPdb Ligand ID: 8733

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 87.53
Molecular weight 417.16
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1cccc(c1)F)NCc1ccc(c(c1)NC(=O)c1cnc2n1cccc2)C
Isomeric SMILES O=C(Nc1cccc(c1)F)NCc1ccc(c(c1)NC(=O)c1cnc2n1cccc2)C
InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
InChI Key ZPVUIOVIUFJGHO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[5-[[(3-fluorophenyl)carbamoylamino]methyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
Database Links
GtoPdb PubChem SID 252827391
PubChem CID 86764579
RCSB PDB Ligand 4VD
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