ID: ALA5272723

Max Phase: Preclinical

Molecular Formula: C20H24O3S2

Molecular Weight: 376.54

Representations

Canonical SMILES:  OCCSC(SCCO)c1ccc2c(c1)CCC(c1ccccc1)O2

Standard InChI:  InChI=1S/C20H24O3S2/c21-10-12-24-20(25-13-11-22)17-7-9-19-16(14-17)6-8-18(23-19)15-4-2-1-3-5-15/h1-5,7,9,14,18,20-22H,6,8,10-13H2

Standard InChI Key:  WYYMNFXBVYNCLA-UHFFFAOYSA-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: 376.54

Molecular Weight (Monoisotopic): 376.1167

AlogP: 4.20

#Rotatable Bonds: 8

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: 0.47

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