GSK2194069   Click here for help

GtoPdb Ligand ID: 8605

Synonyms: GSK 2194069 | GSK-2194069
PDB Ligand
Compound class: Synthetic organic
Comment: GSK2194069 is reported to selectively and potently inhibit fatty acid synthase (FASN) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 83.61
Molecular weight 428.18
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCC(C1)Cc1n[nH]c(=O)n1c1ccc(cc1)c1ccc2c(c1)cco2)C1CC1
Isomeric SMILES O=C(N1CC[C@H](C1)Cc1n[nH]c(=O)n1c1ccc(cc1)c1ccc2c(c1)cco2)C1CC1
InChI InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
InChI Key AQTPWCUIYUOEMG-INIZCTEOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
Synonyms Click here for help
GSK 2194069 | GSK-2194069
Database Links Click here for help
CAS Registry No. 1332331-08-4 (source: PubChem)
GtoPdb PubChem SID 252166806
PubChem CID 67376285
RCSB PDB Ligand 2W4
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SynPHARM 82454 (in complex with fatty acid synthase)

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Tocris
GSK 2194069
Cat. No. 5303