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

ID: ALA5278236

Max Phase: Preclinical

Molecular Formula: C27H23Cl3O5

Molecular Weight: 533.84

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCCCCCOc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)ccc12

Standard InChI:  InChI=1S/C27H23Cl3O5/c1-17-13-27(31)35-25-16-20(7-8-21(17)25)32-11-3-2-4-12-33-26-15-19(29)6-10-24(26)34-23-9-5-18(28)14-22(23)30/h5-10,13-16H,2-4,11-12H2,1H3

Standard InChI Key:  QFRGSLKUAFBANY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278236

   ---

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: 533.84

Molecular Weight (Monoisotopic): 532.0611

AlogP: 8.48

#Rotatable Bonds: 10

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: 7.90

CX LogD: 7.90

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: -0.58

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