Details of the Drug

General Information of Drug (ID: DMY1AFS)

Drug Name

LY294002

Synonyms

2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one; 154447-36-6; LY 294002; LY-294002; 2-morpholino-8-phenyl-4H-chromen-4-one; 2-morpholin-4-yl-8-phenyl-4H-chromen-4-one; UNII-31M2U1DVID; LY-294,002; 2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one; 31M2U1DVID; 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE; CHEMBL98350; 4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl-; CHEBI:65329; 2-morpholino-8-phenyl-chromen-4-one; AK162301; 2-(morpholin-4-yl)-8-phenylchromen-4-one; LY2; 15447-36-6; IN1266; IN1268; Lys 294002; BMK1-D5; H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl-(9CI); 2-(4-Morpholino)-8-phenyl-4H-1-benzopyran-4-one; 2-morpholin-4-yl-8-phenylchromen-4-one; 4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl; 4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl-(9CI); 8-Phenyl-2-(morpholin-4-yl)-chromen-4-one; 2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One

Indication

Disease Entry	ICD 11	Status	REF
Neuroblastoma	2D11.2	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

307.3

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H17NO3
IUPAC Name: 2-morpholin-4-yl-8-phenylchromen-4-one
Canonical SMILES: C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3973
ChEBI ID: CHEBI:65329
CAS Number: 154447-36-6
DrugBank ID: DB02656
TTD ID: D09SFV

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	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
72 kDa type IV collagenase (MMP2)	OT5NIWA2	MMP2_HUMAN	Gene/Protein Processing	[3]
Aldo-keto reductase family 1 member B10 (AKR1B10)	OTOA4HTH	AK1BA_HUMAN	Gene/Protein Processing	[4]
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[5]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[6]
ATP-binding cassette sub-family C member 5 (ABCC5)	OT34G4US	MRP5_HUMAN	Gene/Protein Processing	[4]
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Gene/Protein Processing	[7]
Aurora kinase B (AURKB)	OTIY4VHU	AURKB_HUMAN	Gene/Protein Processing	[8]
Axin-2 (AXIN2)	OTRMGQNU	AXIN2_HUMAN	Gene/Protein Processing	[9]
Baculoviral IAP repeat-containing protein 2 (BIRC2)	OTFXFREP	BIRC2_HUMAN	Gene/Protein Processing	[10]
Baculoviral IAP repeat-containing protein 3 (BIRC3)	OT3E95KB	BIRC3_HUMAN	Gene/Protein Processing	[11]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Neuroblastoma

ICD Disease Classification

2D11.2

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

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02337309) SF1126 for Patients With Relapsed or Refractory Neuroblastoma. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of Genentech (2009).
3	Tomatidine inhibits invasion of human lung adenocarcinoma cell A549 by reducing matrix metalloproteinases expression. Chem Biol Interact. 2013 May 25;203(3):580-7. doi: 10.1016/j.cbi.2013.03.016. Epub 2013 Apr 6.
4	Chrysin enhances sensitivity of BEL-7402/ADM cells to doxorubicin by suppressing PI3K/Akt/Nrf2 and ERK/Nrf2 pathway. Chem Biol Interact. 2013 Oct 25;206(1):100-8.
5	Activation of PI3K/Akt/IKK-alpha/NF-kappaB signaling pathway is required for the apoptosis-evasion in human salivary adenoid cystic carcinoma: its inhibition by quercetin. Apoptosis. 2010 Jul;15(7):850-63. doi: 10.1007/s10495-010-0497-5.
6	Sensitization of glioma cells to tamoxifen-induced apoptosis by Pl3-kinase inhibitor through the GSK-3/-catenin signaling pathway. PLoS One. 2011;6(10):e27053. doi: 10.1371/journal.pone.0027053. Epub 2011 Oct 27.
7	Reversal of P-glycoprotein-mediated multidrug resistance is induced by mollugin in MCF-7/adriamycin cells. Phytomedicine. 2013 May 15;20(7):622-31.
8	16-Hydroxycleroda-3,13-dien-15,16-olide deregulates PI3K and Aurora B activities that involve in cancer cell apoptosis. Toxicology. 2011 Jul 11;285(1-2):72-80. doi: 10.1016/j.tox.2011.04.004. Epub 2011 Apr 19.
9	Temozolomide induces activation of Wnt/-catenin signaling in glioma cells via PI3K/Akt pathway: implications in glioma therapy. Cell Biol Toxicol. 2020 Jun;36(3):273-278. doi: 10.1007/s10565-019-09502-7. Epub 2019 Nov 22.
10	Phosphatidylinositol 3-kinase inhibition down-regulates survivin and facilitates TRAIL-mediated apoptosis in neuroblastomas. J Pediatr Surg. 2004 Apr;39(4):516-21. doi: 10.1016/j.jpedsurg.2003.12.008.
11	A new selective AKT pharmacological inhibitor reduces resistance to chemotherapeutic drugs, TRAIL, all-trans-retinoic acid, and ionizing radiation of human leukemia cells. Leukemia. 2003 Sep;17(9):1794-805. doi: 10.1038/sj.leu.2403044.