Details of the Drug

General Information of Drug (ID: DM9P4LB)

Drug Name

6-(2-mercaptoacetamido)-N-phenylhexanamide

Synonyms

CHEMBL178727; 6-(2-Mercaptoacetylamino)-N-Phenylhexanamide; 824970-14-1; 6-(2-mercaptoacetamido)-N-phenylhexanamide; 4cqf; SCHEMBL5998899; CTK3D8890; DTXSID50465903; ZINC13609328; BDBM50157884; AKOS030603047; N-phenyl-6-[(sulfanylacetyl)amino]hexanamide; N-Phenyl-6-[(mercaptoacetyl)amino]hexanamide; Hexanamide, 6-[(mercaptoacetyl)amino]-N-phenyl-; 6-(2-Mercapto-acetylamino)-hexanoic acid phenylamide

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)

280.39

Topological Polar Surface Area (xlogp)

1.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H20N2O2S
IUPAC Name: N-phenyl-6-[(2-sulfanylacetyl)amino]hexanamide
Canonical SMILES: C1=CC=C(C=C1)NC(=O)CCCCCNC(=O)CS
InChI: InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
InChIKey: ICMLRCZXRBTKLJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11437457
CAS Number: 824970-14-1
TTD ID: D0R2HF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 8 (HDAC8)	TTT6LFV	HDAC8_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Histone deacetylase inhibitors: from bench to clinic. J Med Chem. 2008 Mar 27;51(6):1505-29.
2	Clinical pipeline report, company report or official report of NatureWise Biotech & Medicals.
3	HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.