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

ID: ALA4467906

PubChem CID: 155532692

Max Phase: Preclinical

Molecular Formula: C27H25N3O6

Molecular Weight: 487.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc2ccc(OCCCCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1

Standard InChI:  InChI=1S/C27H25N3O6/c31-26-11-7-19-5-9-22(15-24(19)35-26)33-14-4-2-1-3-13-30-17-21(28-29-30)18-34-23-10-6-20-8-12-27(32)36-25(20)16-23/h5-12,15-17H,1-4,13-14,18H2

Standard InChI Key:  OYSRSMJXJKMWDN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4467906

   ---

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: 487.51

Molecular Weight (Monoisotopic): 487.1743

AlogP: 4.71

#Rotatable Bonds: 11

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: 4.40

CX LogD: 4.40

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -0.68

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