3,3'-((4-styrylphenyl)methylene)bis(4,7-dihydroxy-2H-chromen-2-one)

ID: ALA5287553

Max Phase: Preclinical

Molecular Formula: C33H22O8

Molecular Weight: 546.53

Names and Identifiers

Canonical SMILES:  O=c1oc2cc(O)ccc2c(O)c1C(c1ccc(/C=C\c2ccccc2)cc1)c1c(O)c2ccc(O)cc2oc1=O

Standard InChI:  InChI=1S/C33H22O8/c34-21-12-14-23-25(16-21)40-32(38)28(30(23)36)27(29-31(37)24-15-13-22(35)17-26(24)41-33(29)39)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-17,27,34-37H/b7-6-

Standard InChI Key:  REVJZDNNUGJQRS-SREVYHEPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287553

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 546.53

Molecular Weight (Monoisotopic): 546.1315

AlogP: 6.07

#Rotatable Bonds: 5

Polar Surface Area: 141.34

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.86

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 0.74

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: 0.31

References

1. Hassan MZ, Osman H, Ali MA, Ahsan MJ..  (2016)  Therapeutic potential of coumarins as antiviral agents.,  123  [PMID:27484512] [10.1016/j.ejmech.2016.07.056]

Source

Source(1):

• Scientific Literature