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4-(2-Hydroxyethyl)-6-methoxy-9-phenyl-4,9-dihydrofuro[3,4-b]-quinolin-1(3H)-one

ID: ALA3338370

Chembl Id: CHEMBL3338370

Cas Number: 1629908-92-4

PubChem CID: 91826517

Max Phase: Preclinical

Molecular Formula: C20H19NO4

Molecular Weight: 337.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2c(c1)N(CCO)C1=C(C(=O)OC1)C2c1ccccc1

Standard InChI: InChI=1S/C20H19NO4/c1-24-14-7-8-15-16(11-14)21(9-10-22)17-12-25-20(23)19(17)18(15)13-5-3-2-4-6-13/h2-8,11,18,22H,9-10,12H2,1H3

Standard InChI Key: SMEJQLRLHKWIFV-UHFFFAOYSA-N

Parent:

ALA3338370
4-(2-hydroxyethyl)-6-methoxy-9-phenyl-4,9-dihydrofuro[3,4-b]quinolin-1(3H)-one

PIM1 Tchem Interferon-induced guanylate-binding protein 1/Serine/threonine-protein kinase pim-1 (47 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SCC-25 (178 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FaDu (1726 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 337.38	Molecular Weight (Monoisotopic): 337.1314	AlogP: 2.45	#Rotatable Bonds: 4
Polar Surface Area: 59.00	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.21	CX Basic pKa: ┄	CX LogP: 2.51	CX LogD: 2.51
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.87	Np Likeness Score: -0.04

1. Andreoli M, Persico M, Kumar A, Orteca N, Kumar V, Pepe A, Mahalingam S, Alegria AE, Petrella L, Sevciunaite L, Camperchioli A, Mariani M, Di Dato A, Novellino E, Scambia G, Malhotra SV, Ferlini C, Fattorusso C.. (2014) Identification of the first inhibitor of the GBP1:PIM1 interaction. Implications for the development of a new class of anticancer agents against paclitaxel resistant cancer cells., 57 (19): [PMID:25211704] [10.1021/jm5009902]
2. Resendez A, Tailor D, Graves E, Malhotra SV.. (2019) Radiosensitization of Head and Neck Squamous Cell Carcinoma (HNSCC) by a Podophyllotoxin., 10 (9): [PMID:31531203] [10.1021/acsmedchemlett.9b00270]

Source(1):