Details of the Drug

General Information of Drug (ID: DMP9A7L)

Drug Name

N-(1-Benzyl-2-oxo-ethyl)-benzamide

Synonyms

CHEMBL287136; N-(1-Benzyl-2-oxo-ethyl)-benzamide; N-Benzoyl-L-phenylalaninal; benzamide, n-[(1s)-1-formyl-2-phenylethyl]-; AC1L4VU2; SCHEMBL40781; AC1Q6A59; ZINC3650451; BDBM50014566; N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide; (2S)-2-(Benzoylamino)-3-phenylpropionaldehyde; Benzamide, N-(1-formyl-2-phenylethyl)-, (S)-

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

253.29

Topological Polar Surface Area (xlogp)

2.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H15NO2
IUPAC Name: N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
Canonical SMILES: C1=CC=C(C=C1)C[C@@H](C=O)NC(=O)C2=CC=CC=C2
InChI: InChI=1S/C16H15NO2/c18-12-15(11-13-7-3-1-4-8-13)17-16(19)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)/t15-/m0/s1
InChIKey: HIVDFHSZNYCJQH-HNNXBMFYSA-N

Cross-matching ID

PubChem CID: 193218
CAS Number: 35593-57-8
TTD ID: D00JPH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calpain-2 (CAPN2)	TTG5QB7	CAN2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Calpain-2 (CAPN2)	DTT	CAPN2	5.15E-14	0.35	1.04

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Alpha-diketone and alpha-keto ester derivatives of N-protected amino acids and peptides as novel inhibitors of cysteine and serine proteinases. J Med Chem. 1990 Jan;33(1):11-3.
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
3	An updated patent review of calpain inhibitors (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):17-31.