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2-(6-(3-(4-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl)-1H-indol-1-yl)hexyl)-5-(dimethylamino)isoindoline-1,3-dione ID: ALA5274668
Max Phase: Preclinical
Molecular Formula: C40H48N4O3
Molecular Weight: 632.85
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)c1ccc2c(c1)C(=O)N(CCCCCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O
Standard InChI: InChI=1S/C40H48N4O3/c1-41(2)32-18-19-34-35(27-32)39(46)44(38(34)45)24-11-4-3-10-23-43-28-30(33-15-6-8-17-37(33)43)13-9-12-22-42-25-20-40(21-26-42)36-16-7-5-14-31(36)29-47-40/h5-8,14-19,27-28H,3-4,9-13,20-26,29H2,1-2H3
Standard InChI Key: AWUMMCMIQCFPGU-UHFFFAOYSA-N
Molfile:
RDKit 2D
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3.6935 1.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5606 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5955 -1.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9012 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 -0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3304 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3304 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 1.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4740 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2278 2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4827 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2898 1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8418 1.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5869 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7798 2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3673 3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 3.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 2.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0080 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 -2.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3051 -3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1121 -3.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 -2.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 2.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5805 2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3343 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4206 1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1743 0.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8418 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2605 -0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
11 10 1 0
12 11 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
21 22 1 0
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30 29 1 0
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32 33 2 0
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36 31 2 0
37 3 1 0
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41 42 1 0
42 43 2 0
2 44 1 0
44 39 2 0
43 44 1 0
42 45 1 0
45 46 1 0
45 47 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: 632.85Molecular Weight (Monoisotopic): 632.3726AlogP: 7.41#Rotatable Bonds: 13Polar Surface Area: 58.02Molecular Species: BASEHBA: 6HBD: ┄#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 9.58CX LogP: 7.10CX LogD: 4.93Aromatic Rings: 4Heavy Atoms: 47QED Weighted: 0.11Np Likeness Score: -0.74
References 1. Abatematteo FS, Majellaro M, Montsch B, Prieto-Díaz R, Niso M, Contino M, Stefanachi A, Riganti C, Mangiatordi GF, Delre P, Heffeter P, Sotelo E, Abate C.. (2023) Development of Fluorescent 4-[4-(3H -Spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl]indolyl Derivatives as High-Affinity Probes to Enable the Study of σ Receptors via Fluorescence-Based Techniques., 66 (6): [PMID:36919956 ] [10.1021/acs.jmedchem.2c01227 ]