tanomastat   Click here for help

GtoPdb Ligand ID: 6468

Synonyms: BAY 12-9566 | BAY-12-9566 | BAY-129566
Compound class: Synthetic organic
Comment: This compound failed testing in Phase 3 clinical trials.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 79.67
Molecular weight 410.07
XLogP 6.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(CC(=O)c1ccc(cc1)c1ccc(cc1)Cl)CSc1ccccc1
Isomeric SMILES OC(=O)[C@H](CC(=O)c1ccc(cc1)c1ccc(cc1)Cl)CSc1ccccc1
InChI InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
InChI Key JXAGDPXECXQWBC-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
International Nonproprietary Names Click here for help
INN number INN
8007 tanomastat
Synonyms Click here for help
BAY 12-9566 | BAY-12-9566 | BAY-129566
Database Links Click here for help
CAS Registry No. 179545-77-8 (source: PubChem)
ChEMBL Ligand CHEMBL261932
GtoPdb PubChem SID 178103082
PubChem CID 6918336
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Wikipedia Tanomastat (source: only a stub)