Details of the Drug

General Information of Drug (ID: DMW5ZK7)

Drug Name

(S)-N2-[4-(benzyloxy)benzyl]serinamide

Synonyms

CHEMBL243058; (S)-N2-[4-(benzyloxy)benzyl]serinamide; SCHEMBL7394895; ZINC28711471

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)

300.35

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H20N2O3
IUPAC Name: (2S)-3-hydroxy-2-[(4-phenylmethoxyphenyl)methylamino]propanamide
Canonical SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)CN[C@@H](CO)C(=O)N
InChI: InChI=1S/C17H20N2O3/c18-17(21)16(11-20)19-10-13-6-8-15(9-7-13)22-12-14-4-2-1-3-5-14/h1-9,16,19-20H,10-12H2,(H2,18,21)/t16-/m0/s1
InChIKey: JMIJOQDPXHRPOI-INIZCTEOSA-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.