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]
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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
TTD ID: DOR1I0

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.