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2-(4-acetoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate

ID: ALA3039042

Chembl Id: CHEMBL3039042

Cas Number: 3316-46-9

PubChem CID: 18721

Max Phase: Preclinical

Molecular Formula: C21H16O8

Molecular Weight: 396.35

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1

Standard InChI: InChI=1S/C21H16O8/c1-11(22)26-15-6-4-14(5-7-15)18-10-17(25)21-19(28-13(3)24)8-16(27-12(2)23)9-20(21)29-18/h4-10H,1-3H3

Standard InChI Key: IVXFOQQPPONQTB-UHFFFAOYSA-N

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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

Avian myoblastosis virus polyprotein II (68 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: 396.35	Molecular Weight (Monoisotopic): 396.0845	AlogP: 3.24	#Rotatable Bonds: 4
Polar Surface Area: 109.11	Molecular Species: NEUTRAL	HBA: 8	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 1.79	CX LogD: 1.79
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.49	Np Likeness Score: 0.63

1. Phosrithong N, Samee W, Ungwitayatorn J. (2012) 3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors, 21 (5): [10.1007/s00044-011-9570-z]
2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152]

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