Details of the Drug

General Information of Drug (ID: DMVB9XC)

Drug Name
Tanomastat
Synonyms Tanomastat (USAN/INN); (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
Indication
Disease Entry ICD 11 Status REF
Lung cancer 2C25.0 Discontinued in Phase 3 [1]
Osteoarthritis FA00-FA05 Discontinued in Phase 3 [1]
Ovarian cancer 2C73 Discontinued in Phase 3 [1]
Pancreatic cancer 2C10 Discontinued in Phase 3 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 410.9
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H19ClO3S
IUPAC Name
(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
Canonical SMILES
C1=CC=C(C=C1)SC[C@@H](CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)O
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
InChIKey
JXAGDPXECXQWBC-LJQANCHMSA-N
Cross-matching ID
PubChem CID
6918336
CAS Number
179545-77-8
DrugBank ID
DB06276
TTD ID
D0Q1CD
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6468).
2 Radiation therapy and biological compounds for consolidation therapy in advanced ovarian cancer. Int J Gynecol Cancer. 2008 Mar-Apr;18 Suppl 1:44-6.