Details of the Drug

General Information of Drug (ID: DM0J2ZT)

Drug Name
Safinamide mesylate
Synonyms
Safinamide mesylate; Safinamide mesilate; PNU-151774E; UNII-YS90V3DTX0; FCE-28073; NW-1015; Safinamide mesylate [USAN]; YS90V3DTX0; FCE-28073(R-isomer); Safinamide mesylate (USAN); safinamide methanesulfonate; PNU 151774E; Xadago (TN); NW 1015; AC1MI4YU; Safinamide mesilate (JAN)
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Approved [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 398.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C18H23FN2O5S
IUPAC Name
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
Canonical SMILES
C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F.CS(=O)(=O)O
InChI
InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1
InChIKey
YKOCHIUQOBQIAC-YDALLXLXSA-N
Cross-matching ID
PubChem CID
3038502
CAS Number
202825-46-5
TTD ID
D0XM1A
INTEDE ID
DR1456
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Monoamine oxidase type A (MAO-A)
Main DME 		DERE4TU AOFA_HUMAN Substrate [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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DME MAOA 8.14E-01 5.23E-02 1.01E-01
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 1.04E-02 6.29E-02 3.54E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
2 Disposition and metabolism of safinamide, a novel drug for Parkinson's disease, in healthy male volunteers. Pharmacology. 2013;92(3-4):207-16.
3 Solid-phase synthesis and insights into structure-activity relationships of safinamide analogues as potent and selective inhibitors of type B monoamine oxidase. J Med Chem. 2007 Oct 4;50(20):4909-16.