ID: ALA3780025

Max Phase: Preclinical

Molecular Formula: C27H21F2N3O6

Molecular Weight: 521.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(F)cc5F)nn4)c(OC)c3)oc2c1

Standard InChI:  InChI=1S/C27H21F2N3O6/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)37-14-17-13-32(31-30-17)20-6-5-16(28)9-19(20)29/h4-13H,14H2,1-3H3

Standard InChI Key:  ZEURTRLLPADFPA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 521.48

Molecular Weight (Monoisotopic): 521.1398

AlogP: 4.92

#Rotatable Bonds: 8

Polar Surface Area: 97.84

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.68

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