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

ID: ALA3781334

PubChem CID: 127032887

Max Phase: Preclinical

Molecular Formula: C35H24Cl2F2N6O6

Molecular Weight: 733.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(F)c(Cl)c5)nn4)c(OCc4cn(-c5ccc(F)c(Cl)c5)nn4)c3)oc2c1

Standard InChI:  InChI=1S/C35H24Cl2F2N6O6/c1-47-24-12-33(48-2)35-29(46)14-31(51-34(35)13-24)19-3-8-30(49-17-20-15-44(42-40-20)22-4-6-27(38)25(36)10-22)32(9-19)50-18-21-16-45(43-41-21)23-5-7-28(39)26(37)11-23/h3-16H,17-18H2,1-2H3

Standard InChI Key:  FTMMOSIMCBDZHS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3781334

   ---

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: 733.52

Molecular Weight (Monoisotopic): 732.1102

AlogP: 7.38

#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: 6.85

CX LogD: 6.85

Aromatic Rings: 7

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: -0.66

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