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

ID: ALA3780065

PubChem CID: 127032881

Max Phase: Preclinical

Molecular Formula: C35H28Cl2N6O6

Molecular Weight: 699.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)c(OCc3cn(-c4ccc(Cl)cc4)nn3)c2)c(OC)c1

Standard InChI:  InChI=1S/C35H28Cl2N6O6/c1-46-29-16-31(45)35(34(17-29)47-2)30(44)13-3-22-4-14-32(48-20-25-18-42(40-38-25)27-9-5-23(36)6-10-27)33(15-22)49-21-26-19-43(41-39-26)28-11-7-24(37)8-12-28/h3-19,45H,20-21H2,1-2H3/b13-3+

Standard InChI Key:  CBMOLHDCZQQRHQ-QLKAYGNNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3780065

   ---

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: 699.55

Molecular Weight (Monoisotopic): 698.1447

AlogP: 6.93

#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: 7.84

CX LogD: 7.42

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -0.50

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