Details of the Drug

General Information of Drug (ID: DMCNE2G)

Drug Name
PX-867
Synonyms PI-3-K inhibitor (cardiovascular disease), Oncothyreon; Phosphatidylinositol-3-kinase inhibitor (cardiovascular disease), Oncothyreon
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 499.6
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H33NO8
IUPAC Name
[(3aR,6Z,9S,9aR,10R,11aS)-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-6-(pyrrolidin-1-ylmethylidene)-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate
Canonical SMILES
CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C\\N5CCCC5)/C4=C(C3=O)O)COC)C)C
InChI
InChI=1S/C27H33NO8/c1-14(29)35-17-11-26(2)16(7-8-18(26)30)20-22(17)27(3)19(13-34-4)36-25(33)15(12-28-9-5-6-10-28)21(27)24(32)23(20)31/h12,16-17,19,32H,5-11,13H2,1-4H3/b15-12-/t16-,17+,19+,26-,27-/m0/s1
InChIKey
JUSZLIOETSSZJM-WQVKNQJISA-N
Cross-matching ID
PubChem CID
11191229
TTD ID
D0T5IN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PI3-kinase gamma (PIK3CG) TTHBTOP PK3CG_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 Cardiovascular disease
ICD Disease Classification BA00-BE2Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PI3-kinase gamma (PIK3CG) DTT PIK3CG 1.98E-01 -0.05 -0.55
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 800028453)
2 Pharmacologic profiling of phosphoinositide 3-kinase inhibitors as mitigators of ionizing radiation-induced cell death. J Pharmacol Exp Ther. 2013 Dec;347(3):669-80.