ID: ALA5282547

Max Phase: Preclinical

Molecular Formula: C18H19NOS2

Molecular Weight: 329.49

Representations

Canonical SMILES:  c1cc(C2CCc3cc(C4SCCCS4)ccc3O2)ccn1

Standard InChI:  InChI=1S/C18H19NOS2/c1-10-21-18(22-11-1)15-3-5-17-14(12-15)2-4-16(20-17)13-6-8-19-9-7-13/h3,5-9,12,16,18H,1-2,4,10-11H2

Standard InChI Key:  XEIPCEZNFLBKDQ-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: 329.49

Molecular Weight (Monoisotopic): 329.0908

AlogP: 5.02

#Rotatable Bonds: 2

Polar Surface Area: 22.12

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: 4.99

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -0.10

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