ID: ALA5291382

Max Phase: Preclinical

Molecular Formula: C17H18O2S2

Molecular Weight: 318.46

Representations

Canonical SMILES:  c1coc(C2CCc3cc(C4SCCCS4)ccc3O2)c1

Standard InChI:  InChI=1S/C17H18O2S2/c1-3-15(18-8-1)16-7-4-12-11-13(5-6-14(12)19-16)17-20-9-2-10-21-17/h1,3,5-6,8,11,16-17H,2,4,7,9-10H2

Standard InChI Key:  ZKLGSYKVLVKHEM-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: 318.46

Molecular Weight (Monoisotopic): 318.0748

AlogP: 5.21

#Rotatable Bonds: 2

Polar Surface Area: 22.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -0.19

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