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

ID: ALA4445834

PubChem CID: 155518078

Max Phase: Preclinical

Molecular Formula: C25H21N3O6

Molecular Weight: 459.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12

Standard InChI:  InChI=1S/C25H21N3O6/c1-16-11-25(30)34-23-13-20(6-7-21(16)23)32-15-18-14-28(27-26-18)9-2-10-31-19-5-3-17-4-8-24(29)33-22(17)12-19/h3-8,11-14H,2,9-10,15H2,1H3

Standard InChI Key:  XITXHEMHIRNCCQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4445834

   ---

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: 3.85

#Rotatable Bonds: 8

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: 3.29

CX LogD: 3.29

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.87

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