Details of the Drug

General Information of Drug (ID: DMWK3RO)

Drug Name

(1-Benzyl-2-oxo-ethyl)-carbamic acid benzyl ester

Synonyms

Cbz-L-Phenylalaninal; 59830-60-3; (S)-Benzyl (1-oxo-3-phenylpropan-2-yl)carbamate; CHEMBL412423; AK-43912; N-Cbz-phenylalaninal; PubChem16008; N-Cbz-L-Phenylalaninal; AC1ODUQ7; (1-Benzyl-2-oxo-ethyl)-carbamic acid benzyl ester; SCHEMBL630290; KS-00000FVM; DTXSID40427338; ZX-AFC000446; MolPort-009-682-951; HZDPJHOWPIVWMR-INIZCTEOSA-N; n-benzyloxycarbonyl-l-phenylalaninal; ZINC2569810; BDBM50014568; 8910AB; ANW-72305; AKOS005146049; CC-1855; KB-75975; N-((Benzyloxy)carbonyl)-L-phenylalaninal; AC-23793; DS-14328; AJ-41774; AX8120205

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)

283.32

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H17NO3
IUPAC Name: benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
Canonical SMILES: C1=CC=C(C=C1)C[C@@H](C=O)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C17H17NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,18,20)/t16-/m0/s1
InChIKey: HZDPJHOWPIVWMR-INIZCTEOSA-N

Cross-matching ID

PubChem CID: 7021150
CAS Number: 59830-60-3
TTD ID: D0N6QM

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.