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]
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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
CAS Number: 179386-43-7
DrugBank ID: DB06477
TTD ID: D07YVK
INTEDE ID: DR1889

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]

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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 Interaction Atlas (MIA)

MIA Detail

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 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)

MEA Detail

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.