Details of the Drug

General Information of Drug (ID: DMCQUWI)

Drug Name

PI-3065

Synonyms

PI 3065

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

506.6

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C27H31FN6OS
IUPAC Name: 4-[6-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
Canonical SMILES: C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)C5=C(C=CC6=C5C=CN6)F)N7CCOCC7
InChI: InChI=1S/C27H31FN6OS/c28-21-3-4-22-20(5-6-29-22)24(21)26-30-23-15-19(17-33-9-7-32(8-10-33)16-18-1-2-18)36-25(23)27(31-26)34-11-13-35-14-12-34/h3-6,15,18,29H,1-2,7-14,16-17H2
InChIKey: YDNOHCOYQVZOMC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24937012
TTD ID: D01SSI

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PI3-kinase beta (PIK3CB)	TTTHBCA	PK3CB_HUMAN	Inhibitor	[1]
PI3-kinase gamma (PIK3CG)	TTHBTOP	PK3CG_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[2]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[2]
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Gene/Protein Processing	[2]
Bcl-2 homologous antagonist/killer (BAK1)	OTDP6ILW	BAK_HUMAN	Gene/Protein Processing	[2]
Cadherin-1 (CDH1)	OTFJMXPM	CADH1_HUMAN	Gene/Protein Processing	[2]
Cadherin-2 (CDH2)	OTH0Y56P	CADH2_HUMAN	Gene/Protein Processing	[2]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Protein Interaction/Cellular Processes	[2]
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[2]
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)	OT2YYI1A	MCL1_HUMAN	Gene/Protein Processing	[2]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

MEA Detail

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References

1	Inactivation of PI(3)K p110delta breaks regulatory T-cell-mediated immune tolerance to cancer. Nature. 2014 Jun 19;510(7505):407-11.
2	PI3K inhibitor PI-3065 induces apoptosis in hepatocellular carcinoma cells by targeting survivin. Chem Biol Interact. 2023 Feb 1;371:110343. doi: 10.1016/j.cbi.2023.110343. Epub 2023 Jan 6.