Details of the Drug

General Information of Drug (ID: DMTFIPZ)

Drug Name

2-Hexadecynoic acid

Synonyms

2-Hexadecynoic acid; hexadec-2-ynoic acid; 2834-03-9; 2-Hexadecynoate; N-2-Hexadecynoic acid; AC1L45K9; SCHEMBL2818253; CTK4G1266; DTXSID00182577; MECFGCCEVOFCNS-UHFFFAOYSA-N; NSC289580; LMFA01030494

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): 2

Molecular Weight (mw)

252.39

Logarithm of the Partition Coefficient (xlogp)

7.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H28O2
IUPAC Name: hexadec-2-ynoic acid
Canonical SMILES: CCCCCCCCCCCCCC#CC(=O)O
InChI: InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-13H2,1H3,(H,17,18)
InChIKey: MECFGCCEVOFCNS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 151047
CAS Number: 2834-03-9
TTD ID: D05HRK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Fatty acid synthetase I (Bact inhA)	TTVTX4N	INHA_MYCTU	Inhibitor	[1]
Fatty acid synthase (FASN)	TT7AOUD	FAS_HUMAN	Inhibitor	[1]
Plasmodium Beta-hydroxyacyl-ACP dehydratase (Malaria FabZ)	TTHPFTS	Q965D7_PLAFA	Inhibitor	[1]
Plasmodium Oxoacyl-[acyl-carrier protein] reductase (Malaria fabG)	TTBE4IR	Q965D6_PLAFA	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2-Hexadecynoic acid inhibits plasmodial FAS-II enzymes and arrests erythrocytic and liver stage Plasmodium infections. Bioorg Med Chem. 2010 Nov 1;18(21):7475-85.