Details of the Drug

General Information of Drug (ID: DMLP63J)

Drug Name

(S)-N2-{4-[(4-nitrobenzyl)oxy]benzyl}serinamide

Synonyms

CHEMBL243079; (S)-N2-{4-[(4-nitrobenzyl)oxy]benzyl}serinamide

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)

345.3

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C17H19N3O5
IUPAC Name: (2S)-3-hydroxy-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide
Canonical SMILES: C1=CC(=CC=C1CN[C@@H](CO)C(=O)N)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C17H19N3O5/c18-17(22)16(10-21)19-9-12-3-7-15(8-4-12)25-11-13-1-5-14(6-2-13)20(23)24/h1-8,16,19,21H,9-11H2,(H2,18,22)/t16-/m0/s1
InChIKey: XVFXQICJBNSYEW-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.