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

ID: ALA3781929

PubChem CID: 127031392

Max Phase: Preclinical

Molecular Formula: C27H23ClFN3O6

Molecular Weight: 539.95

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H23ClFN3O6/c1-35-19-12-23(34)27(26(13-19)37-3)22(33)8-4-16-5-9-24(36-2)25(10-16)38-15-17-14-32(31-30-17)18-6-7-21(29)20(28)11-18/h4-14,34H,15H2,1-3H3/b8-4+

Standard InChI Key:  UPOZSUJOQQVLKQ-XBXARRHUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3781929

   ---

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: 539.95

Molecular Weight (Monoisotopic): 539.1259

AlogP: 5.27

#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: 5.86

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.91

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