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

ID: ALA3780446

PubChem CID: 127032262

Max Phase: Preclinical

Molecular Formula: C27H24ClN3O6

Molecular Weight: 521.96

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H24ClN3O6/c1-34-21-13-23(33)27(26(14-21)36-3)22(32)10-4-17-5-11-24(35-2)25(12-17)37-16-19-15-31(30-29-19)20-8-6-18(28)7-9-20/h4-15,33H,16H2,1-3H3/b10-4+

Standard InChI Key:  UGQFNINAERKBSQ-ONNFQVAWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3780446

   ---

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: 521.96

Molecular Weight (Monoisotopic): 521.1354

AlogP: 5.13

#Rotatable Bonds: 10

Polar Surface Area: 104.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.19

CX Basic pKa: ┄

CX LogP: 5.72

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.64

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