2-(2,4-Dichlorophenyl)-4H-chromen-4-one

ID: ALA3343025

Chembl Id: CHEMBL3343025

Cas Number: 141109-90-2

PubChem CID: 7728978

Max Phase: Preclinical

Molecular Formula: C15H8Cl2O2

Molecular Weight: 291.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(Cl)cc2Cl)oc2ccccc12

Standard InChI:  InChI=1S/C15H8Cl2O2/c16-9-5-6-10(12(17)7-9)15-8-13(18)11-3-1-2-4-14(11)19-15/h1-8H

Standard InChI Key:  MNTWSJDUOWSFDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3343025

   4H-1-Benzopyran-4-one, 2-(2,4-dichlorophenyl)-

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: 291.13

Molecular Weight (Monoisotopic): 289.9901

AlogP: 4.77

#Rotatable Bonds: 1

Polar Surface Area: 30.21

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -0.36

References

1. Ma ML, Li M, Gou JJ, Ruan TY, Jin HS, Zhang LH, Wu LC, Li XY, Hu YH, Wen K, Zhao Z..  (2014)  Design, synthesis and biological activity of flavonoid derivatives as selective agonists for neuromedin U 2 receptor.,  22  (21): [PMID:25262941] [10.1016/j.bmc.2014.08.038]

Source

Source(1):

• Scientific Literature