((2E)-3-[3,4-bis({[1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methoxy})phenyl]-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one

ID: ALA3780263

PubChem CID: 127032264

Max Phase: Preclinical

Molecular Formula: C35H26Cl2F2N6O6

Molecular Weight: 735.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c2)c(OC)c1

Standard InChI:  InChI=1S/C35H26Cl2F2N6O6/c1-48-25-14-31(47)35(34(15-25)49-2)30(46)9-3-20-4-10-32(50-18-21-16-44(42-40-21)23-5-7-28(38)26(36)12-23)33(11-20)51-19-22-17-45(43-41-22)24-6-8-29(39)27(37)13-24/h3-17,47H,18-19H2,1-2H3/b9-3+

Standard InChI Key:  NHSDKERBUQXMRS-YCRREMRBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3780263

   ---

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: 735.53

Molecular Weight (Monoisotopic): 734.1259

AlogP: 7.21

#Rotatable Bonds: 13

Polar Surface Area: 135.64

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.19

CX Basic pKa: ┄

CX LogP: 8.12

CX LogD: 7.71

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: -0.69

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