Details of the Drug

General Information of Drug (ID: DM6GZW4)

Drug Name
Carboxamide derivative 6
Synonyms PMID25399719-Compound-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 484.5
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H28N4O4
IUPAC Name
(2S)-N-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
Canonical SMILES
C1CC(=O)N[C@@H]1C(=O)N(CC2=CC=CC=C2)C(CC3=CC=CC=C3)C(=O)C(=O)NCC4=CC=CC=N4
InChI
InChI=1S/C28H28N4O4/c33-25-15-14-23(31-25)28(36)32(19-21-11-5-2-6-12-21)24(17-20-9-3-1-4-10-20)26(34)27(35)30-18-22-13-7-8-16-29-22/h1-13,16,23-24H,14-15,17-19H2,(H,30,35)(H,31,33)/t23-,24?/m0/s1
InChIKey
BRJIMUOJPNOLKS-UXMRNZNESA-N
Cross-matching ID
PubChem CID
66644706
TTD ID
D0H0LO

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

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 An updated patent review of calpain inhibitors (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):17-31.