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

ID: ALA4517193

PubChem CID: 155541034

Max Phase: Preclinical

Molecular Formula: C25H21N3O6

Molecular Weight: 459.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc2ccc(OCCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1

Standard InChI:  InChI=1S/C25H21N3O6/c29-24-9-5-17-3-7-20(13-22(17)33-24)31-12-2-1-11-28-15-19(26-27-28)16-32-21-8-4-18-6-10-25(30)34-23(18)14-21/h3-10,13-15H,1-2,11-12,16H2

Standard InChI Key:  SIYQJASJJQNTRP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4517193

   ---

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: 459.46

Molecular Weight (Monoisotopic): 459.1430

AlogP: 3.93

#Rotatable Bonds: 9

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: 3.51

CX LogD: 3.51

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -0.75

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