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

ID: ALA1288535

Chembl Id: CHEMBL1288535

Cas Number: 144582-52-5

PubChem CID: 52949920

Max Phase: Preclinical

Molecular Formula: C12H10O4

Molecular Weight: 218.21

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H10O4/c1-2-9(13)8-5-7-3-4-12(15)16-11(7)6-10(8)14/h3-6,14H,2H2,1H3

Standard InChI Key:  GJOCMGDMAGUOKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1288535

   7-Hydroxy-6-propanoylcoumarin

Molecule Features

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

Calculated Properties

Molecular Weight: 218.21

Molecular Weight (Monoisotopic): 218.0579

AlogP: 2.09

#Rotatable Bonds: 2

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: 7.42

CX Basic pKa: ┄

CX LogP: 2.39

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: 0.62

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