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

ID: ALA3780074

PubChem CID: 127032883

Max Phase: Preclinical

Molecular Formula: C27H21ClFN3O6

Molecular Weight: 537.93

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H21ClFN3O6/c1-34-18-10-25(36-3)27-21(33)12-23(38-26(27)11-18)15-4-7-22(24(8-15)35-2)37-14-16-13-32(31-30-16)17-5-6-20(29)19(28)9-17/h4-13H,14H2,1-3H3

Standard InChI Key:  FLGPZPVGEXACPX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3780074

   ---

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: 537.93

Molecular Weight (Monoisotopic): 537.1103

AlogP: 5.44

#Rotatable Bonds: 8

Polar Surface Area: 97.84

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.88

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