Details of the Drug

General Information of Drug (ID: DMYHV17)

Drug Name
Sumanirole
Synonyms
PNU 95666; U 95666E; PNU-95666; [2-[(1R)-1-(methylamino)ethyl]phenyl]methanol; Benzenemethanol, alpha-((1R)-1-(methylamino)ethyl)-, (alphaS)-rel-, 2-naphthalenesulfonate (salt); 2-Naphthalenesulfonic acid, compd with (R*,S*)-alpha-(1-(methylamino)ethyl)benzenemethanol (1:1); 2-Naphthalenesulfonic acid, compd with rel-(alphaS)-alpha-((1R)-1-(methylamino)ethyl)benzenemethanol (1:1)
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 203.24
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H13N3O
IUPAC Name
(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
Canonical SMILES
CN[C@@H]1CC2=C3C(=CC=C2)NC(=O)N3C1
InChI
InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1
InChIKey
RKZSNTNMEFVBDT-MRVPVSSYSA-N
Cross-matching ID
PubChem CID
9818479
ChEBI ID
CHEMBL419792
CAS Number
179386-43-7
UNII
3E93IV1U45
DrugBank ID
DB06477
TTD ID
D07YVK
INTEDE ID
DR1889
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Agonist [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 1A2 (CYP1A2)
Main DME 		DEJGDUW CP1A2_HUMAN Substrate [3]
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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 D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Cytochrome P450 1A2 (CYP1A2) DME CYP1A2 7.36E-01 1.62E-02 1.08E-01
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: 3949).
2 Drugs used to treat Parkinson's disease, present status and future directions. CNS Neurol Disord Drug Targets. 2008 Oct;7(4):321-42.
3 Psychological effects of dopamine agonist treatment in patients with hyperprolactinemia and prolactin-secreting adenomas. Eur J Endocrinol. 2019 Jan 1;180(1):31-40.