Details of the Drug

General Information of Drug (ID: DMDQNKW)

Drug Name
Pyrimidinone derivative 4
Synonyms PMID26118988-Compound-23
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 982.9
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C51H36F6N10O5
IUPAC Name
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]-2-hydroxypropyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
Canonical SMILES
CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC(CNC(=O)C3=CC(=C(N(C3=O)C4=CC=CC(=C4)C(F)(F)F)C)C5=CC=NN5C6=CC=C(C=C6)C#N)O)C7=CC=NN7C8=CC=C(C=C8)C#N
InChI
InChI=1S/C51H36F6N10O5/c1-29-40(44-17-19-62-66(44)35-13-9-31(25-58)10-14-35)23-42(48(71)64(29)37-7-3-5-33(21-37)50(52,53)54)46(69)60-27-39(68)28-61-47(70)43-24-41(45-18-20-63-67(45)36-15-11-32(26-59)12-16-36)30(2)65(49(43)72)38-8-4-6-34(22-38)51(55,56)57/h3-24,39,68H,27-28H2,1-2H3,(H,60,69)(H,61,70)
InChIKey
KYPHYLQIJUHQAO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24752875
TTD ID
D09VDQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutrophil elastase (NE) TTPLTSQ ELNE_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
Neutrophil elastase (NE) DTT ELANE 9.42E-01 0.02 0.07
Neutrophil elastase (NE) DTT ELANE 1.43E-02 0.05 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Neutrophil elastase inhibitors: a patent review and potential applications for inflammatory lung diseases (2010 - 2014).Expert Opin Ther Pat. 2015;25(10):1145-58.