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

ID: ALA4444808

PubChem CID: 155517722

Max Phase: Preclinical

Molecular Formula: C26H23N3O6

Molecular Weight: 473.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCc3cn(CCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12

Standard InChI:  InChI=1S/C26H23N3O6/c1-17-12-26(31)35-24-14-21(7-8-22(17)24)33-16-19-15-29(28-27-19)10-2-3-11-32-20-6-4-18-5-9-25(30)34-23(18)13-20/h4-9,12-15H,2-3,10-11,16H2,1H3

Standard InChI Key:  CRQJIBCBTZTSOY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4444808

   ---

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: 473.49

Molecular Weight (Monoisotopic): 473.1587

AlogP: 4.24

#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: 3.81

CX LogD: 3.81

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.82

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