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8-acetyl-7-butoxy-2H-chromen-2-one

ID: ALA1288620

Chembl Id: CHEMBL1288620

PubChem CID: 52943193

Max Phase: Preclinical

Molecular Formula: C15H16O4

Molecular Weight: 260.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCOc1ccc2ccc(=O)oc2c1C(C)=O

Standard InChI: InChI=1S/C15H16O4/c1-3-4-9-18-12-7-5-11-6-8-13(17)19-15(11)14(12)10(2)16/h5-8H,3-4,9H2,1-2H3

Standard InChI Key: ULYJCIVHEFSJIF-UHFFFAOYSA-N

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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

NtBBF1.1 Zn finger protein (22 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: 260.29	Molecular Weight (Monoisotopic): 260.1049	AlogP: 3.17	#Rotatable Bonds: 5
Polar Surface Area: 56.51	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.51	CX LogD: 2.51
Aromatic Rings: 2	Heavy Atoms: 19	QED Weighted: 0.47	Np Likeness Score: 0.44

1. Maresca A, Scozzafava A, Supuran CT.. (2010) 7,8-disubstituted- but not 6,7-disubstituted coumarins selectively inhibit the transmembrane, tumor-associated carbonic anhydrase isoforms IX and XII over the cytosolic ones I and II in the low nanomolar/subnanomolar range., 20 (24): [PMID:21067924] [10.1016/j.bmcl.2010.10.094]

Source(1):