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]
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]
Molecular Interaction Atlas (MIA) 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) 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.