Details of the Drug

General Information of Drug (ID: DMYK31O)

Drug Name
MDL-28170
Synonyms MDL-2170
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Terminated [1]
Coronavirus Disease 2019 (COVID-19) 1D6Y Investigative [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 382.5
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H26N2O4
IUPAC Name
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
Canonical SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
InChIKey
NGBKFLTYGSREKK-PMACEKPBSA-N
Cross-matching ID
PubChem CID
72430
ChEBI ID
CHEBI:82818
CAS Number
88191-84-8
TTD ID
D0G5ZE
VARIDT ID
DR00841

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 [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Calpain-1 catalytic subunit (CAPN1) OTK6OQZR CAN1_HUMAN Gene/Protein Processing [4]
Interleukin-1 alpha (IL1A) OTPSGILV IL1A_HUMAN Protein Interaction/Cellular Processes [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003692)
2 A Large-scale Drug Repositioning Survey for SARS-CoV-2 Antivirals. April 17, 2020.
3 Synthesis of a small library of diketopiperazines as potential inhibitors of calpain. Bioorg Med Chem Lett. 2005 Jun 15;15(12):3034-8.
4 Calpain is involved in cisplatin-induced endothelial injury in an in vitro three-dimensional blood vessel model. Int J Oncol. 2010 Nov;37(5):1289-96. doi: 10.3892/ijo_00000780.
5 Redox-control of the alarmin, Interleukin-1. Redox Biol. 2013 Apr 17;1(1):218-25. doi: 10.1016/j.redox.2013.03.001. eCollection 2013.