5,7-dimethoxy-8-(1-methoxy-2-methylbutyl)-6-(3-methylbut-2-en-1-yl)-4-phenyl-2H-chromen-2-one

ID: ALA5284492

Max Phase: Preclinical

Molecular Formula: C28H34O5

Molecular Weight: 450.58

Names and Identifiers

Canonical SMILES:  CCC(C)C(OC)c1c(OC)c(CC=C(C)C)c(OC)c2c(-c3ccccc3)cc(=O)oc12

Standard InChI:  InChI=1S/C28H34O5/c1-8-18(4)25(30-5)24-27(32-7)20(15-14-17(2)3)26(31-6)23-21(16-22(29)33-28(23)24)19-12-10-9-11-13-19/h9-14,16,18,25H,8,15H2,1-7H3

Standard InChI Key:  ZQCRORRTSHHAJZ-UHFFFAOYSA-N

Molfile:  

 
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 12 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284492

   ---

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: 450.58

Molecular Weight (Monoisotopic): 450.2406

AlogP: 6.72

#Rotatable Bonds: 9

Polar Surface Area: 57.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: 1.11

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