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4-(6-(1,3-dithian-2-yl)chroman-2-yl)pyridine

ID: ALA5282547

Max Phase: Preclinical

Molecular Formula: C18H19NOS2

Molecular Weight: 329.49

This compound is available for customization.

Associated Items:

Names and Identifiers

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

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.8740   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -0.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.6577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    0.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  6  1  2  0
  5  6  1  0
  5  7  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
  7 12  1  0
 12 11  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 16  9  1  0
 15 16  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 21 22  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5282547

    ---

Associated Targets(non-human)

L6 (7924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Prkaa1 AMP-activated protein kinase, AMPK (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Stk11 Serine/threonine-protein kinase STK11 (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 329.49Molecular Weight (Monoisotopic): 329.0908AlogP: 5.02#Rotatable Bonds: 2
Polar Surface Area: 22.12Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.99CX LogP: 4.30CX LogD: 4.30
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.77Np 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