Details of the Drug

General Information of Drug (ID: DMTFL5J)

Drug Name
4-Cyclohexyl-4-hydroxy-but-2-enoic acid
Synonyms
CHEMBL171331; 4-cyclohexyl-4-hydroxybut-2-enoic acid; NSC400155; AC1NTOGK; AC1Q5T8F; BDBM50023573; AKOS022641700; NSC-400155; 4-Cyclohexyl-4-hydroxy-but-2-enoic acid; (E)-4-cyclohexyl-4-hydroxybut-2-enoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 184.23
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H16O3
IUPAC Name
(E)-4-cyclohexyl-4-hydroxybut-2-enoic acid
Canonical SMILES
C1CCC(CC1)C(/C=C/C(=O)O)O
InChI
InChI=1S/C10H16O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h6-9,11H,1-5H2,(H,12,13)/b7-6+
InChIKey
CGIACWYLNZMXMN-VOTSOKGWSA-N
Cross-matching ID
PubChem CID
5385144
TTD ID
D0V0FG
VARIDT ID
DR01073

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-hydroxybutyrate receptor (SLC52A2) TT6TKEN S52A2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Analogues of gamma-hydroxybutyric acid. Synthesis and binding studies. J Med Chem. 1988 May;31(5):893-7.