ID: ALA1765522

Max Phase: Preclinical

Molecular Formula: C16H12BrClO3

Molecular Weight: 367.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1

Standard InChI:  InChI=1S/C16H12BrClO3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(18)9-14(17)16(13)20/h2-9,20H,1H3/b7-4+

Standard InChI Key:  HRQZDRHJMSZPNM-QPJJXVBHSA-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: 367.63

Molecular Weight (Monoisotopic): 365.9658

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.34

CX Basic pKa:

CX LogP: 5.45

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -0.18

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