ID: ALA5290410

Max Phase: Preclinical

Molecular Formula: C22H24O5S2

Molecular Weight: 432.56

Representations

Canonical SMILES:  O=C(O)CCSC(SCCC(=O)O)c1ccc2c(c1)CCC(c1ccccc1)O2

Standard InChI:  InChI=1S/C22H24O5S2/c23-20(24)10-12-28-22(29-13-11-21(25)26)17-7-9-19-16(14-17)6-8-18(27-19)15-4-2-1-3-5-15/h1-5,7,9,14,18,22H,6,8,10-13H2,(H,23,24)(H,25,26)

Standard InChI Key:  NIFFXSKQCHNJTF-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: 432.56

Molecular Weight (Monoisotopic): 432.1065

AlogP: 5.17

#Rotatable Bonds: 10

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.63

CX Basic pKa:

CX LogP: 5.06

CX LogD: -1.23

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 0.37

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