JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

2-(3,4-dimethoxyphenyl)-1-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one

ID: ALA3634499

Chembl Id: CHEMBL3634499

PubChem CID: 71541430

Max Phase: Preclinical

Molecular Formula: C23H24O5

Molecular Weight: 380.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1

Standard InChI: InChI=1S/C23H24O5/c1-14(15-7-9-19(25-4)20(13-15)26-5)21(24)17-8-10-18-16(22(17)27-6)11-12-23(2,3)28-18/h7-13H,1H2,2-6H3

Standard InChI Key: SQSZYULNFXHRMG-UHFFFAOYSA-N

Parent:

ALA3634499
2-(3,4-Dimethoxyphenyl)-1-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

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

STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 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: 380.44	Molecular Weight (Monoisotopic): 380.1624	AlogP: 4.79	#Rotatable Bonds: 6
Polar Surface Area: 53.99	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.38	CX LogD: 4.38
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.53	Np Likeness Score: 1.20

1. Kim K, Kim SJ, Han YT, Hong SJ, An H, Chang DJ, Kim T, Lim B, Lee J, Surh YJ, Suh YG.. (2015) Identification of small molecule inhibitors of the STAT3 signaling pathway: Insights into their structural features and mode of action., 25 (22): [PMID:26392052] [10.1016/j.bmcl.2015.07.063]
2. Dong J, Cheng XD, Zhang WD, Qin JJ.. (2021) Recent Update on Development of Small-Molecule STAT3 Inhibitors for Cancer Therapy: From Phosphorylation Inhibition to Protein Degradation., 64 (13.0): [PMID:34170703] [10.1021/acs.jmedchem.1c00629]

Source(1):