3-(4-Chloro-2-hydroxyphenoxy)-5,7-dihydroxy-2H-chromen-2-one

ID: ALA2426553

Chembl Id: CHEMBL2426553

PubChem CID: 72703243

Max Phase: Preclinical

Molecular Formula: C15H9ClO6

Molecular Weight: 320.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc2cc(O)cc(O)c2cc1Oc1ccc(Cl)cc1O

Standard InChI:  InChI=1S/C15H9ClO6/c16-7-1-2-12(11(19)3-7)21-14-6-9-10(18)4-8(17)5-13(9)22-15(14)20/h1-6,17-19H

Standard InChI Key:  QEXPDJKNKGCCQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2426553

   3-(4-Chloro-2-hydroxy-phenoxy)-5,7-dihydroxy-chromen-2-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: 320.68

Molecular Weight (Monoisotopic): 320.0088

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.24

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: 0.71

References

1. Belluti F, Perozzo R, Lauciello L, Colizzi F, Kostrewa D, Bisi A, Gobbi S, Rampa A, Bolognesi ML, Recanatini M, Brun R, Scapozza L, Cavalli A..  (2013)  Design, synthesis, and biological and crystallographic evaluation of novel inhibitors of Plasmodium falciparum enoyl-ACP-reductase (PfFabI).,  56  (19): [PMID:24063369] [10.1021/jm400637m]

Source

Source(1):

• Scientific Literature