ID: ALA1765524

Max Phase: Preclinical

Molecular Formula: C17H12BrClO2

Molecular Weight: 363.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/C=C/c1ccccc1)c1cc(Cl)cc(Br)c1O

Standard InChI:  InChI=1S/C17H12BrClO2/c18-15-11-13(19)10-14(17(15)21)16(20)9-5-4-8-12-6-2-1-3-7-12/h1-11,21H/b8-4+,9-5+

Standard InChI Key:  CNXZIHUHZIWXGM-KBXRYBNXSA-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: 363.64

Molecular Weight (Monoisotopic): 361.9709

AlogP: 5.26

#Rotatable Bonds: 4

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: 6.14

CX LogD: 4.37

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.46

Np Likeness Score: 0.08

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