Details of the Drug

General Information of Drug (ID: DMRFQ1W)

Drug Name

PMID25050158C14

Synonyms

CLH-304a; GTPL8539; J3.660.730K

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

304.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H24O4
IUPAC Name: (E)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoic acid
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/C(=O)C(=O)O
InChI: InChI=1S/C18H24O4/c1-17(2,3)12-9-11(7-8-14(19)16(21)22)10-13(15(12)20)18(4,5)6/h7-10,20H,1-6H3,(H,21,22)/b8-7+
InChIKey: XIQDGAUDNMVMCD-BQYQJAHWSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid B receptor (GABBR)	TTDCVZW	GABR1_HUMAN ; GABR2_HUMAN	Modulator (allosteric modulator)	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of a Negative Allosteric Modulator of GABAB Receptors. ACS Med Chem Lett. 2014 May 27;5(7):742-7.