7-(3-(4-((2-oxo-2H-chromen-7-yloxy)methyl)-1H-1,2,3-triazol-1-yl)propoxy)-2H-chromen-2-one

ID: ALA4438520

PubChem CID: 155513298

Max Phase: Preclinical

Molecular Formula: C24H19N3O6

Molecular Weight: 445.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc2ccc(OCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1

Standard InChI:  InChI=1S/C24H19N3O6/c28-23-8-4-16-2-6-19(12-21(16)32-23)30-11-1-10-27-14-18(25-26-27)15-31-20-7-3-17-5-9-24(29)33-22(17)13-20/h2-9,12-14H,1,10-11,15H2

Standard InChI Key:  JRYGXKXEHQRMMB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4438520

   ---

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: 445.43

Molecular Weight (Monoisotopic): 445.1274

AlogP: 3.54

#Rotatable Bonds: 8

Polar Surface Area: 109.59

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.80

References

1. Zhang L, Xu Z..  (2019)  Coumarin-containing hybrids and their anticancer activities.,  181  [PMID:31404864] [10.1016/j.ejmech.2019.111587]

Source

Source(1):

• Scientific Literature