2-(2,4-Dichlorophenyl)-3-hydroxy-4H-chromen-4-one

ID: ALA3343019

Chembl Id: CHEMBL3343019

PubChem CID: 7728968

Max Phase: Preclinical

Molecular Formula: C15H8Cl2O3

Molecular Weight: 307.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(O)c(-c2ccc(Cl)cc2Cl)oc2ccccc12

Standard InChI:  InChI=1S/C15H8Cl2O3/c16-8-5-6-9(11(17)7-8)15-14(19)13(18)10-3-1-2-4-12(10)20-15/h1-7,19H

Standard InChI Key:  XKVXVIOVCKXLCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3343019

   2-(2,4-Dichlorophenyl)-3-hydroxychromen-4-one

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: 307.13

Molecular Weight (Monoisotopic): 305.9850

AlogP: 4.47

#Rotatable Bonds: 1

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.27

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: 0.01

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