Details of the Drug | DrugMAP

General Information of Drug (ID: DMCRWV3)

Drug Name	PMID29671355-Compound-53
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			196.27
	Logarithm of the Partition Coefficient (xlogp)			2.3
	Rotatable Bond Count (rotbonds)			5
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			3
Chemical Identifiers	Formula C10H12O2S IUPAC Name 4-phenylsulfanylbutanoic acid Canonical SMILES C1=CC=C(C=C1)SCCCC(=O)O InChI InChI=1S/C10H12O2S/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) InChIKey HHZVQLOVHIDMBD-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 97324 CAS Number 17742-51-7 TTD ID D0TT4A

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase (HDAC)	TTBH0VX	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.