Details of the Drug

General Information of Drug (ID: DM84DMW)

Drug Name

S3969

Synonyms

S 3969

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)

320.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H24N2O2S
IUPAC Name: N-(2-hydroxyethyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide
Canonical SMILES: CC1=C2C(=CC=C1)NC=C2SC(CC(C)C)C(=O)NCCO
InChI: InChI=1S/C17H24N2O2S/c1-11(2)9-14(17(21)18-7-8-20)22-15-10-19-13-6-4-5-12(3)16(13)15/h4-6,10-11,14,19-20H,7-9H2,1-3H3,(H,18,21)
InChIKey: FTNIWEHRMFLJKE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Amiloride-sensitive sodium channel (ENaC)	TTQM7TE	SCNNA_HUMAN ; SCNNB_HUMAN ; SCNNG_HUMAN ; SCNND_HUMAN	Activator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4305).
2	Small molecule activator of the human epithelial sodium channel. J Biol Chem. 2008 May 2;283(18):11981-94.