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

ID: ALA4560195

PubChem CID: 155558252

Max Phase: Preclinical

Molecular Formula: C26H21Cl3O5

Molecular Weight: 519.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCCCCOc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)ccc12

Standard InChI:  InChI=1S/C26H21Cl3O5/c1-16-12-26(30)34-24-15-19(6-7-20(16)24)31-10-2-3-11-32-25-14-18(28)5-9-23(25)33-22-8-4-17(27)13-21(22)29/h4-9,12-15H,2-3,10-11H2,1H3

Standard InChI Key:  DXUXCKRFMUJQHB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.7673   -9.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2045  -11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102  -12.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9212  -12.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6242  -11.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9258  -13.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4560195

   ---

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: 519.81

Molecular Weight (Monoisotopic): 518.0455

AlogP: 8.09

#Rotatable Bonds: 9

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: 7.46

CX LogD: 7.46

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -0.63

References

1. Bekhit AA, El-Agroudy E, Helmy A, Ibrahim TM, Shavandi A, Bekhit AEA..  (2018)  Leishmania treatment and prevention: Natural and synthesized drugs.,  160  [PMID:30342363] [10.1016/j.ejmech.2018.10.022]

2. 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