ID: ALA4559522

Max Phase: Preclinical

Molecular Formula: C23H23F2NO2S2

Molecular Weight: 447.57

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1cc(F)cc(F)c1)c1ccc(OCCCSC(=S)N2CCCC2)cc1

Standard InChI:  InChI=1S/C23H23F2NO2S2/c24-19-14-17(15-20(25)16-19)4-9-22(27)18-5-7-21(8-6-18)28-12-3-13-30-23(29)26-10-1-2-11-26/h4-9,14-16H,1-3,10-13H2/b9-4+

Standard InChI Key:  NBUUJTWATMPXJC-RUDMXATFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 447.57

Molecular Weight (Monoisotopic): 447.1138

AlogP: 5.74

#Rotatable Bonds: 8

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: -1.01

References

1. Fu DJ, Zhang SY, Liu YC, Zhang L, Liu JJ, Song J, Zhao RH, Li F, Sun HH, Liu HM, Zhang YB..  (2016)  Design, synthesis and antiproliferative activity studies of novel dithiocarbamate-chalcone derivates.,  26  (16): [PMID:27423479] [10.1016/j.bmcl.2016.07.012]

Source

Source(1):

• Scientific Literature