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
PubChem CID
9838763
ChEBI ID
CHEMBL72958
CAS Number
137431-02-8
TTD ID
D02ZSU
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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.