ID: ALA1765523

Max Phase: Preclinical

Molecular Formula: C13H8BrClO2S

Molecular Weight: 343.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1cccs1)c1cc(Cl)cc(Br)c1O

Standard InChI:  InChI=1S/C13H8BrClO2S/c14-11-7-8(15)6-10(13(11)17)12(16)4-3-9-2-1-5-18-9/h1-7,17H/b4-3+

Standard InChI Key:  YCFGHEZMBYKRJF-ONEGZZNKSA-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: 343.63

Molecular Weight (Monoisotopic): 341.9117

AlogP: 4.77

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.34

CX Basic pKa:

CX LogP: 5.52

CX LogD: 3.75

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: -1.28

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