2-(4-Fluorophenoxy)-8-methoxynaphthalene-1,4-dione

ID: ALA3604082

Chembl Id: CHEMBL3604082

PubChem CID: 122185475

Max Phase: Preclinical

Molecular Formula: C17H11FO4

Molecular Weight: 298.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)C(Oc1ccc(F)cc1)=CC2=O

Standard InChI:  InChI=1S/C17H11FO4/c1-21-14-4-2-3-12-13(19)9-15(17(20)16(12)14)22-11-7-5-10(18)6-8-11/h2-9H,1H3

Standard InChI Key:  ZSCAJHOYNMMGGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3604082

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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: 298.27

Molecular Weight (Monoisotopic): 298.0641

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: 0.44

References

1. Prati F, Bergamini C, Molina MT, Falchi F, Cavalli A, Kaiser M, Brun R, Fato R, Bolognesi ML..  (2015)  2-Phenoxy-1,4-naphthoquinones: From a Multitarget Antitrypanosomal to a Potential Antitumor Profile.,  58  (16): [PMID:26237241] [10.1021/acs.jmedchem.5b00748]

Source

Source(1):

• Scientific Literature