6-(4-Chloro-2-hydroxyphenoxy)-4-ethyl-2H-chromen-2-one

ID: ALA2426546

Chembl Id: CHEMBL2426546

PubChem CID: 72703046

Max Phase: Preclinical

Molecular Formula: C17H13ClO4

Molecular Weight: 316.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(=O)oc2ccc(Oc3ccc(Cl)cc3O)cc12

Standard InChI:  InChI=1S/C17H13ClO4/c1-2-10-7-17(20)22-15-6-4-12(9-13(10)15)21-16-5-3-11(18)8-14(16)19/h3-9,19H,2H2,1H3

Standard InChI Key:  MJUVRDAMKFDZHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2426546

   6-(4-Chloro-2-hydroxy-phenoxy)-4-ethyl-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: 316.74

Molecular Weight (Monoisotopic): 316.0502

AlogP: 4.51

#Rotatable Bonds: 3

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.70

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.20

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