Details of the Drug

General Information of Drug (ID: DMVISYC)

Drug Name
Carboxamide derivative 9
Synonyms PMID25399719-Compound-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 462.5
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H26N6O4
IUPAC Name
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(morpholin-4-ylmethyl)pyrazol-1-yl]pyridine-3-carboxamide
Canonical SMILES
C1COCCN1CC2=NN(C=C2)C3=C(C=CC=N3)C(=O)NC(CC4=CC=CC=C4)C(=O)C(=O)N
InChI
InChI=1S/C24H26N6O4/c25-22(32)21(31)20(15-17-5-2-1-3-6-17)27-24(33)19-7-4-9-26-23(19)30-10-8-18(28-30)16-29-11-13-34-14-12-29/h1-10,20H,11-16H2,(H2,25,32)(H,27,33)
InChIKey
LNYKWHMNUSKRNS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89852695
TTD ID
D0X9DL

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.