Details of the Drug

General Information of Drug (ID: DMSGUY9)

Drug Name
Goxalapladib
Synonyms Goxalapladib < USAN; 2-[2-[2-(2,3-Difluorophenyl)ethyl]-4-oxo-1,4-dihydro-1,8-naphthyridin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[4'-(trifluoromethyl)biphenyl-4-ylmethyl]acetamide; 677116
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 718.8
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C40H39F5N4O3
IUPAC Name
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
Canonical SMILES
COCCN1CCC(CC1)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C(=O)CN4C(=CC(=O)C5=C4N=CC=C5)CCC6=C(C(=CC=C6)F)F
InChI
InChI=1S/C40H39F5N4O3/c1-52-23-22-47-20-17-32(18-21-47)48(25-27-7-9-28(10-8-27)29-11-14-31(15-12-29)40(43,44)45)37(51)26-49-33(16-13-30-4-2-6-35(41)38(30)42)24-36(50)34-5-3-19-46-39(34)49/h2-12,14-15,19,24,32H,13,16-18,20-23,25-26H2,1H3
InChIKey
OBJKLVFDRLAGJI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11686305
CAS Number
412950-27-7
TTD ID
D0MC3R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Platelet-activating factor acetylhydrolase (PLA2G7) TTDNFMT PAFA_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Platelet-activating factor acetylhydrolase (PLA2G7) DTT PLA2G7 5.33E-03 0.09 0.23
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 800020582)
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020582)