Details of the Drug

General Information of Drug (ID: DM4LGPT)

Drug Name
SKF-81297
Synonyms SKF 81297 hydrochloride
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 289.75
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H16ClNO2
IUPAC Name
9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Canonical SMILES
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
InChIKey
GHWJEDJMOVUXEC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1218
ChEBI ID
CHEBI:91517
CAS Number
71636-61-8
TTD ID
D02DHU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
D(1A) dopamine receptor (DRD1) OTLZPBT7 DRD1_HUMAN Protein Interaction/Cellular Processes [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Parkinson disease
ICD Disease Classification 8A00.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 938).
2 Dopamine D1 receptor involvement in the discriminative-stimulus effects of SKF 81297 in squirrel monkeys. J Pharmacol Exp Ther. 1993 Nov;267(2):765-75.
3 Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists. Mol Pharmacol. 2005 Oct;68(4):1039-48. doi: 10.1124/mol.105.012153. Epub 2005 Jun 28.