Details of the Drug

General Information of Drug (ID: DMQ8P4U)

Drug Name

NS-49

Synonyms

Garomefrine hydrochloride; ABT-232; PNO-49B

Indication

Disease Entry	ICD 11	Status	REF
Urinary incontinence	MF50.2	Discontinued in Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

248.28

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C9H13FN2O3S
IUPAC Name: N-[3-[(1R)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide
Canonical SMILES: CS(=O)(=O)NC1=CC(=C(C=C1)F)[C@H](CN)O
InChI: InChI=1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3/t9-/m0/s1
InChIKey: XYLJNMCMDOOJRW-VIFPVBQESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Modulator	[2]

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

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: 481).
2	Pharmacokinetics of NS-49, a phenethylamine class alpha 1A-adrenoceptor agonist. 3rd communication: metabolism in rats, rabbits, dogs and monkeys, and effects on hepatic drug-metabolizing enzyme activities in rats after repeated administration. Arzneimittelforschung. 1999 Jul;49(7):612-7.