6-Acetyl-7-hydroxy-2H-chromen-2-one

ID: ALA1288534

Chembl Id: CHEMBL1288534

Cas Number: 6835-55-8

PubChem CID: 5705744

Max Phase: Preclinical

Molecular Formula: C11H8O4

Molecular Weight: 204.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1cc2ccc(=O)oc2cc1O

Standard InChI:  InChI=1S/C11H8O4/c1-6(12)8-4-7-2-3-11(14)15-10(7)5-9(8)13/h2-5,13H,1H3

Standard InChI Key:  MYJIZBGGFRMXEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1288534

   6-Acetyl-7-hydroxychromen-2-one

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 204.18

Molecular Weight (Monoisotopic): 204.0423

AlogP: 1.70

#Rotatable Bonds: 1

Polar Surface Area: 67.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.44

CX Basic pKa: ┄

CX LogP: 1.69

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: 0.74

References

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

Source(1):

• Scientific Literature