2-[3,4-bis({[1-(2,4-difluorophenyl)-1H-1,2,3-triazol-4-yl]methoxy})phenyl]-5,7-dimethoxy-4H-chromen-4-one

ID: ALA3781425

PubChem CID: 127032889

Max Phase: Preclinical

Molecular Formula: C35H24F4N6O6

Molecular Weight: 700.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(F)cc5F)nn4)c(OCc4cn(-c5ccc(F)cc5F)nn4)c3)oc2c1

Standard InChI:  InChI=1S/C35H24F4N6O6/c1-47-24-12-33(48-2)35-29(46)14-31(51-34(35)13-24)19-3-8-30(49-17-22-15-44(42-40-22)27-6-4-20(36)10-25(27)38)32(9-19)50-18-23-16-45(43-41-23)28-7-5-21(37)11-26(28)39/h3-16H,17-18H2,1-2H3

Standard InChI Key:  QXUMJAZAEVKQCZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3781425

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 700.61

Molecular Weight (Monoisotopic): 700.1693

AlogP: 6.35

#Rotatable Bonds: 11

Polar Surface Area: 128.55

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 7

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: -0.52

References

1. Kant R, Kumar D, Agarwal D, Gupta RD, Tilak R, Awasthi SK, Agarwal A..  (2016)  Synthesis of newer 1,2,3-triazole linked chalcone and flavone hybrid compounds and evaluation of their antimicrobial and cytotoxic activities.,  113  [PMID:26922227] [10.1016/j.ejmech.2016.02.041]

Source

Source(1):

• Scientific Literature