Details of the Drug

General Information of Drug (ID: DMPKWIN)

Drug Name

(R)-N2-{4-[(3-chlorobenzyl)oxy]benzyl}alaninamide

Synonyms

CHEMBL242835; (R)-N2-{4-[(3-chlorobenzyl)oxy]benzyl}alaninamide; SCHEMBL2185997

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

318.8

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H19ClN2O2
IUPAC Name: (2R)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]propanamide
Canonical SMILES: C[C@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)Cl
InChI: InChI=1S/C17H19ClN2O2/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-/m1/s1
InChIKey: JFADNUHMEURSIM-GFCCVEGCSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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

Molecular Expression Atlas (MEA)

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References

1	Solid-phase synthesis and insights into structure-activity relationships of safinamide analogues as potent and selective inhibitors of type B monoa... J Med Chem. 2007 Oct 4;50(20):4909-16.