Details of the Drug

General Information of Drug (ID: DM23KNC)

Drug Name

C16-Fatty-Acyl-Substrate-Mimic

Synonyms

C16-FATTY-ACYL-SUBSTRATE-MIMIC; TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER; AC1MP1RZ; S-Palmitoyl-N-acetylcysteamine; SCHEMBL5088794; DB02990; S-(2-acetamidoethyl) hexadecanethioate; S-[2-(acetylamino)ethyl] hexadecanethioate

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): 2

Molecular Weight (mw)

357.6

Logarithm of the Partition Coefficient (xlogp)

7.3

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H39NO2S
IUPAC Name: S-(2-acetamidoethyl) hexadecanethioate
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
InChI: InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKey: GDVZALUOXPTSHD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3378216
DrugBank ID: DB02990
TTD ID: D07WJX

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.