General Information of Drug (ID: DMT0DW4)

Drug Name
Rotigitine
Synonyms
Rotigotine hydrochloride; 125572-93-2; Rotigotine HCl; Rotigotine (Hydrochloride); UNII-6Q1W9573L2; (S)-6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride; 6Q1W9573L2; (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride; [14C]-Rotigotine; N-0923 hydrochloride; N 0924 hydrochloride; Rotigotine(Hydrochloride); Neupro Hydrochloride Salt; C19H26ClNOS; AC1L46ZH; (S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol hydrochlor
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0
Molecular Weight 351.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 3
Chemical Identifiers
Formula
C19H26ClNOS
IUPAC Name
(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride
Canonical SMILES
CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O.Cl
InChI
InChI=1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m0./s1
InChIKey
CEXBONHIOKGWNU-NTISSMGPSA-N
Cross-matching ID
PubChem CID
180335
CAS Number
125572-93-2
TTD ID
D0E4JL

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 [1]
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 D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel pharmacological targets for the treatment of Parkinson's disease. Nat Rev Drug Discov. 2006 Oct;5(10):845-54.