ID: ALA5274239

Max Phase: Preclinical

Molecular Formula: C18H19NOS

Molecular Weight: 297.42

Representations

Canonical SMILES:  c1ccc(C2CCc3cc(C4NCCS4)ccc3O2)cc1

Standard InChI:  InChI=1S/C18H19NOS/c1-2-4-13(5-3-1)16-8-6-14-12-15(7-9-17(14)20-16)18-19-10-11-21-18/h1-5,7,9,12,16,18-19H,6,8,10-11H2

Standard InChI Key:  YIKMFAVBIXMNRK-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: 297.42

Molecular Weight (Monoisotopic): 297.1187

AlogP: 4.09

#Rotatable Bonds: 2

Polar Surface Area: 21.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.61

CX LogP: 4.20

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: 0.50

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