Details of the Drug

General Information of Drug (ID: DM8WCUY)

Drug Name
L-731120
Synonyms L 731120
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 420.5
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H32O7
IUPAC Name
(E)-2-hydroxy-9,11-dimethyl-12-phenyldodec-9-ene-1,2,3-tricarboxylic acid
Canonical SMILES
CC(CC1=CC=CC=C1)/C=C(\\C)/CCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C23H32O7/c1-16(13-17(2)14-18-10-6-4-7-11-18)9-5-3-8-12-19(21(26)27)23(30,22(28)29)15-20(24)25/h4,6-7,10-11,13,17,19,30H,3,5,8-9,12,14-15H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/b16-13+
InChIKey
NLNJIEVMUWDLAZ-DTQAZKPQSA-N
Cross-matching ID
PubChem CID
9931928
TTD ID
D02VUM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene synthetase (FDFT1) TTFQEO5 FDFT_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Squalene synthetase (FDFT1) DTT FDFT1 7.85E-01 -0.09 -0.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 3069).
2 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. (Target id: 645).