2-(4-Methoxyphenoxy)anthracene-1,4-dione

ID: ALA3604098

Chembl Id: CHEMBL3604098

PubChem CID: 122185488

Max Phase: Preclinical

Molecular Formula: C21H14O4

Molecular Weight: 330.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1

Standard InChI:  InChI=1S/C21H14O4/c1-24-15-6-8-16(9-7-15)25-20-12-19(22)17-10-13-4-2-3-5-14(13)11-18(17)21(20)23/h2-12H,1H3

Standard InChI Key:  CSKBSJLDJMVKOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3604098

   ---

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: 330.34

Molecular Weight (Monoisotopic): 330.0892

AlogP: 4.19

#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: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: 0.54

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