4-((2-Acetoxynaphthalen-1-yl)(pyridin-2-yl)methyl)phenyl acetate

ID: ALA4757889

PubChem CID: 162656611

Max Phase: Preclinical

Molecular Formula: C26H21NO4

Molecular Weight: 411.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(C(c2ccccn2)c2c(OC(C)=O)ccc3ccccc23)cc1

Standard InChI:  InChI=1S/C26H21NO4/c1-17(28)30-21-13-10-20(11-14-21)25(23-9-5-6-16-27-23)26-22-8-4-3-7-19(22)12-15-24(26)31-18(2)29/h3-16,25H,1-2H3

Standard InChI Key:  UZKUURDWFWZCRG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757889

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 411.46

Molecular Weight (Monoisotopic): 411.1471

AlogP: 5.27

#Rotatable Bonds: 5

Polar Surface Area: 65.49

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.97

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -0.36

References

1. Goya-Jorge E,Rampal C,Loones N,Barigye SJ,Carpio LE,Gozalbes R,Ferroud C,Sylla-Iyarreta Veitía M,Giner RM.  (2020)  Targeting the aryl hydrocarbon receptor with a novel set of triarylmethanes.,  207  [PMID:32971427] [10.1016/j.ejmech.2020.112777]

Source

Source(1):

• Scientific Literature