(S)-N2-{4-[(3-fluorobenzyl)oxy]benzyl}alaninamide

ID: ALA396778

Chembl Id: CHEMBL396778

Max Phase: Approved

First Approval: 2015

Molecular Formula: C17H19FN2O2

Molecular Weight: 302.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Safinamide | EMD 1195686 | EMD-1195686

Synonyms from Alternative Forms(10): Safinamide methanesulfonate | Safinamide mesilate | Safinamide mesylate | Safinamide methansulfonate | EMD 1195686 | NW 1015 | NW-1015 | PNU 151774E | PNU-151774E | Xadago

Trade Names(1): Xadago

Canonical SMILES:  C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O

Standard InChI:  InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1

Standard InChI Key:  NEMGRZFTLSKBAP-LBPRGKRZSA-N

Alternative Forms

  1. Alternative Forms:

  2. Parent:

    ALA396778

    SAFINAMIDE

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAOB Tclin Monoamine oxidase B (8835 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN9A Tclin Sodium channel protein type IX alpha subunit (8393 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HRH3 Tclin Histamine H3 receptor (10389 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 (380 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Maoa Monoamine oxidase A (2058 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Maob Monoamine oxidase B (2209 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (11336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ache Acetylcholinesterase (12221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Cholinesterase (8742 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: YesChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: YesAvailability: YesProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 302.35Molecular Weight (Monoisotopic): 302.1431AlogP: 2.37#Rotatable Bonds: 7
Polar Surface Area: 64.35Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.93CX LogP: 2.48CX LogD: 1.84
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.83Np Likeness Score: -1.35

References

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