ID: ALA1765521

Max Phase: Preclinical

Molecular Formula: C16H9BrClF3O2

Molecular Weight: 405.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Br)c1O

Standard InChI:  InChI=1S/C16H9BrClF3O2/c17-13-8-11(18)7-12(15(13)23)14(22)6-3-9-1-4-10(5-2-9)16(19,20)21/h1-8,23H/b6-3+

Standard InChI Key:  VZQIONPQLPDDIX-ZZXKWVIFSA-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: 405.60

Molecular Weight (Monoisotopic): 403.9427

AlogP: 5.72

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.34

CX Basic pKa:

CX LogP: 6.49

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -0.55

References

1. Dyrager C, Wickström M, Fridén-Saxin M, Friberg A, Dahlén K, Wallén EA, Gullbo J, Grøtli M, Luthman K..  (2011)  Inhibitors and promoters of tubulin polymerization: synthesis and biological evaluation of chalcones and related dienones as potential anticancer agents.,  19  (8): [PMID:21459004] [10.1016/j.bmc.2011.03.005]

Source

Source(1):

• Scientific Literature