ID: ALA5272663

Max Phase: Preclinical

Molecular Formula: C19H20O2S2

Molecular Weight: 344.50

Representations

Canonical SMILES:  O[C@H]1CS[C@H](c2ccc3c(c2)CCC(c2ccccc2)O3)SC1

Standard InChI:  InChI=1S/C19H20O2S2/c20-16-11-22-19(23-12-16)15-7-9-18-14(10-15)6-8-17(21-18)13-4-2-1-3-5-13/h1-5,7,9-10,16-17,19-20H,6,8,11-12H2/t16-,17?,19-

Standard InChI Key:  OSQLIECRDSAXOM-RVDLWCBHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 344.50

Molecular Weight (Monoisotopic): 344.0905

AlogP: 4.59

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: 0.55

References

1. Lepechkin-Zilbermintz V, Bareket D, Gonnord V, Steffen A, Morice C, Michaut M, Munder A, Korshin EE, Contreras JM, Cerasi E, Sasson S, Gruzman A..  (2023)  Moderately lipophilic 2-(Het)aryl-6-dithioacetals, 2-phenyl-1,4-benzodioxane-6-dithioacetals and 2-phenylbenzofuran-5-dithioacetals: Synthesis and primary evaluation as potential antidiabetic AMPK-activators.,  87  [PMID:37167713] [10.1016/j.bmc.2023.117303]

Source

Source(1):

• Scientific Literature