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2-(4-chlorophenyl)-7,8-dihydroxy-4H-chromene-4-thione

ID: ALA3934395

Chembl Id: CHEMBL3934395

PubChem CID: 137246623

Max Phase: Preclinical

Molecular Formula: C15H9ClO3S

Molecular Weight: 304.75

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Oc1ccc2c(=S)cc(-c3ccc(Cl)cc3)oc2c1O

Standard InChI: InChI=1S/C15H9ClO3S/c16-9-3-1-8(2-4-9)12-7-13(20)10-5-6-11(17)14(18)15(10)19-12/h1-7,17-18H

Standard InChI Key: UWFJMASUXYAUJU-UHFFFAOYSA-N

MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

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

BAD Tchem Bcl2-antagonist of cell death (BAD) (147 Activities)

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

AKT1S1 Tchem Proline-rich AKT1 substrate 1 (25 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: 304.75	Molecular Weight (Monoisotopic): 303.9961	AlogP: 4.89	#Rotatable Bonds: 1
Polar Surface Area: 53.60	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.04	CX Basic pKa: ┄	CX LogP: 3.85	CX LogD: 3.35
Aromatic Rings: 3	Heavy Atoms: 20	QED Weighted: 0.50	Np Likeness Score: 0.33

1. Ravishankar D, Corona G, Hogan SM, Spencer JPE, Greco F, Osborn HMI.. (2016) Thioflavones as novel neuroprotective agents., 24 (21): [PMID:27663547] [10.1016/j.bmc.2016.09.006]

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