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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.