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2-((7-methoxy-2-oxo-2H-chromen-4-yl)methylthio)naphthalene-1,4-dione

ID: ALA3623325

Chembl Id: CHEMBL3623325

PubChem CID: 121344571

Max Phase: Preclinical

Molecular Formula: C21H14O5S

Molecular Weight: 378.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2c(CSC3=CC(=O)c4ccccc4C3=O)cc(=O)oc2c1

Standard InChI: InChI=1S/C21H14O5S/c1-25-13-6-7-14-12(8-20(23)26-18(14)9-13)11-27-19-10-17(22)15-4-2-3-5-16(15)21(19)24/h2-10H,11H2,1H3

Standard InChI Key: AYVNXXVADUGIMR-UHFFFAOYSA-N

CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)

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

CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)

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

CDC25C Tchem Dual specificity phosphatase Cdc25C (295 Activities)

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

MCF7 (126967 Activities)

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

MDA-MB-231 (73002 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: 378.41	Molecular Weight (Monoisotopic): 378.0562	AlogP: 4.00	#Rotatable Bonds: 4
Polar Surface Area: 73.58	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.94	CX LogD: 2.94
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.64	Np Likeness Score: -0.04

1. Emami S, Dadashpour S.. (2015) Current developments of coumarin-based anti-cancer agents in medicinal chemistry., 102 [PMID:26318068] [10.1016/j.ejmech.2015.08.033]
2. Dandriyal J, Singla R, Kumar M, Jaitak V.. (2016) Recent developments of C-4 substituted coumarin derivatives as anticancer agents., 119 [PMID:27155469] [10.1016/j.ejmech.2016.03.087]
3. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P.. (2020) Medicinal chemistry insights into novel CDC25 inhibitors., 201 [PMID:32603979] [10.1016/j.ejmech.2020.112374]

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