4-methyl-7-((1-(6-(2-oxo-2H-chromen-7-yloxy)hexyl)-1H-1,2,3-triazol-4-yl)methoxy)-2H-chromen-2-one

ID: ALA4470077

PubChem CID: 155534259

Max Phase: Preclinical

Molecular Formula: C28H27N3O6

Molecular Weight: 501.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCc3cn(CCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12

Standard InChI:  InChI=1S/C28H27N3O6/c1-19-14-28(33)37-26-16-23(9-10-24(19)26)35-18-21-17-31(30-29-21)12-4-2-3-5-13-34-22-8-6-20-7-11-27(32)36-25(20)15-22/h6-11,14-17H,2-5,12-13,18H2,1H3

Standard InChI Key:  USIKQFJOLNIPFO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4470077

   ---

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: 501.54

Molecular Weight (Monoisotopic): 501.1900

AlogP: 5.02

#Rotatable Bonds: 11

Polar Surface Area: 109.59

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.18

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