Details of the Drug

General Information of Drug (ID: DM2KFQ5)

Drug Name
SK&F-29661
Synonyms SK-29661
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): 0 Molecular Weight (mw) 212.27
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H12N2O2S
IUPAC Name
1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Canonical SMILES
C1CNCC2=C1C=CC(=C2)S(=O)(=O)N
InChI
InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
InChIKey
UGLLZXSYRBMNOS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5226
ChEBI ID
CHEMBL26717
CAS Number
31404-61-2
TTD ID
D0H1WR
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Exploring the active site of phenylethanolamine N-methyltransferase with 3-hydroxyethyl- and 3-hydroxypropyl-7-substituted-1,2,3,4-tetrahydroisoqui... Bioorg Med Chem Lett. 2005 Feb 15;15(4):1143-7.