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5-(3-((1-((5-chlorofuran-2-yl)methyl)piperidin-4-yl)methoxy)phenyl)-3-(6-methylpyridin-3-yl)-1,2,4-oxadiazole ID: ALA5284011
Max Phase: Preclinical
Molecular Formula: C25H25ClN4O3
Molecular Weight: 464.95
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Cl)o5)CC4)c3)n2)cn1
Standard InChI: InChI=1S/C25H25ClN4O3/c1-17-5-6-20(14-27-17)24-28-25(33-29-24)19-3-2-4-21(13-19)31-16-18-9-11-30(12-10-18)15-22-7-8-23(26)32-22/h2-8,13-14,18H,9-12,15-16H2,1H3
Standard InChI Key: ZRUKHRCMPDNXJF-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
-4.4469 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 -0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 2.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9998 1.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 0.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 1.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 0.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8203 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 -1.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7408 -2.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 -2.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8203 -1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 -2.8504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
1 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
9 14 2 0
11 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 15 1 0
17 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
20 25 2 0
23 26 1 0
6 27 1 0
27 28 1 0
29 28 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 28 2 0
30 33 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 464.95Molecular Weight (Monoisotopic): 464.1615AlogP: 5.64#Rotatable Bonds: 7Polar Surface Area: 77.42Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 7.37CX LogP: 4.42CX LogD: 4.13Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.35Np Likeness Score: -1.86
References 1. Wang Y, Xiong B, Lin H, Li Q, Yang H, Qiao Y, Li Q, Xu Z, Lyu W, Qu W, Liu W, Chen Y, Feng F, Sun H.. (2022) Design, synthesis and evaluation of fused hybrids with acetylcholinesterase inhibiting and Nrf2 activating functions for Alzheimer's disease., 244 [PMID:36223681 ] [10.1016/j.ejmech.2022.114806 ]