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

ID: ALA4546488

PubChem CID: 155552386

Max Phase: Preclinical

Molecular Formula: C28H27N3O6

Molecular Weight: 501.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc2ccc(OCCCCCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1

Standard InChI:  InChI=1S/C28H27N3O6/c32-27-12-8-20-6-10-23(16-25(20)36-27)34-15-5-3-1-2-4-14-31-18-22(29-30-31)19-35-24-11-7-21-9-13-28(33)37-26(21)17-24/h6-13,16-18H,1-5,14-15,19H2

Standard InChI Key:  NEPXTBGNJUTGLA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4546488

   ---

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: 5.10

#Rotatable Bonds: 12

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: 4.84

CX LogD: 4.84

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -0.66

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