Details of the Drug

General Information of Drug (ID: DM1DN94)

Drug Name
Carboxamide derivative 11
Synonyms PMID25399719-Compound-9
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 502.6
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H30N6O4
IUPAC Name
N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(morpholin-4-ylmethyl)pyrazol-1-yl]pyridine-3-carboxamide
Canonical SMILES
C1CC1NC(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)C3=C(N=CC=C3)N4C=CC(=N4)CN5CCOCC5
InChI
InChI=1S/C27H30N6O4/c34-24(27(36)29-20-8-9-20)23(17-19-5-2-1-3-6-19)30-26(35)22-7-4-11-28-25(22)33-12-10-21(31-33)18-32-13-15-37-16-14-32/h1-7,10-12,20,23H,8-9,13-18H2,(H,29,36)(H,30,35)
InChIKey
POGBERZVWORYJW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117932484
TTD ID
D0C4YX

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.