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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
Associated Targets(non-human)
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 |
Calculated 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: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #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] |