7-(3-(5-chloro-2-(2,4-dichlorophenoxy)phenoxy)propoxy)-4-methyl-2H-chromen-2-one

ID: ALA5286322

Max Phase: Preclinical

Molecular Formula: C25H19Cl3O5

Molecular Weight: 505.78

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCCCOc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)ccc12

Standard InChI:  InChI=1S/C25H19Cl3O5/c1-15-11-25(29)33-23-14-18(5-6-19(15)23)30-9-2-10-31-24-13-17(27)4-8-22(24)32-21-7-3-16(26)12-20(21)28/h3-8,11-14H,2,9-10H2,1H3

Standard InChI Key:  IFABHYSFGQEAKO-UHFFFAOYSA-N

Molfile:  

 
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    1.4313    0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5754    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7124    0.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286322

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 505.78

Molecular Weight (Monoisotopic): 504.0298

AlogP: 7.70

#Rotatable Bonds: 8

Polar Surface Area: 57.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.94

CX LogD: 6.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.18

Np Likeness Score: -0.64

References

1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]

Source

Source(1):

• Scientific Literature