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

ID: ALA4553735

PubChem CID: 155555572

Max Phase: Preclinical

Molecular Formula: C29H29N3O6

Molecular Weight: 515.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12

Standard InChI:  InChI=1S/C29H29N3O6/c1-20-15-29(34)38-27-17-24(10-11-25(20)27)36-19-22-18-32(31-30-22)13-5-3-2-4-6-14-35-23-9-7-21-8-12-28(33)37-26(21)16-23/h7-12,15-18H,2-6,13-14,19H2,1H3

Standard InChI Key:  XLBDPKWXYDQXKS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4553735

   ---

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: 515.57

Molecular Weight (Monoisotopic): 515.2056

AlogP: 5.41

#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: 5.14

CX LogD: 5.14

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.73

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