Details of the Drug

General Information of Drug (ID: DMO2PY8)

Drug Name
ETP-46321
Synonyms
1252594-99-2; CHEMBL2087474; 5-(2-((4-(methylsulfonyl)piperazin-1-yl)methyl)-8-morpholinoimidazo[1,2-a]pyrazin-6-yl)pyrimidin-2-amine; 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine; SCHEMBL10100315; BCP19935; ETP46321; EX-A1284; BDBM50420714; ZINC68247289; CS-3350; ETP 46321;ETP46321; HY-12340; 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-imidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 473.6
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C20H27N9O3S
IUPAC Name
5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
Canonical SMILES
CS(=O)(=O)N1CCN(CC1)CC2=CN3C=C(N=C(C3=N2)N4CCOCC4)C5=CN=C(N=C5)N
InChI
InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
InChIKey
OHKDVDMWRKFZRB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46927938
ChEBI ID
CHEMBL2087474
TTD ID
DOR1I0
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PI3-kinase alpha (PIK3CA) TTEUNMR PK3CA_HUMAN Inhibitor [1]
PI3-kinase delta (PIK3CD) TTGBPJE PK3CD_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Rheumatoid arthritis
ICD Disease Classification FA20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PI3-kinase delta (PIK3CD) DTT PIK3CD 1.03E-01 -0.08 -0.28
PI3-kinase alpha (PIK3CA) DTT PIK3CA 1.59E-38 -0.65 -1.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ETP-46321, a dual p110alpha/ class IA phosphoinositide 3-kinase inhibitor modulates T lymphocyte activation and collagen-induced arthritis. Biochem Pharmacol. 2016 Apr 15;106:56-69.