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2-(1-(4-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl)-1H-indol-6-yl)-5-(dimethylamino)isoindoline-1,3-dione ID: ALA5284531
Max Phase: Preclinical
Molecular Formula: C34H36N4O3
Molecular Weight: 548.69
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)c1ccc2c(c1)C(=O)N(c1ccc3ccn(CCCCN4CCC5(CC4)OCc4ccccc45)c3c1)C2=O
Standard InChI: InChI=1S/C34H36N4O3/c1-35(2)26-11-12-28-29(21-26)33(40)38(32(28)39)27-10-9-24-13-18-37(31(24)22-27)17-6-5-16-36-19-14-34(15-20-36)30-8-4-3-7-25(30)23-41-34/h3-4,7-13,18,21-22H,5-6,14-17,19-20,23H2,1-2H3
Standard InChI Key: YNRCGCRRNOTJIA-UHFFFAOYSA-N
Molfile:
RDKit 2D
41 47 0 0 0 0 0 0 0 0999 V2000
0.3212 -1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -1.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -1.9476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 -0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 0.8836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2101 -0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 3.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 3.7709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 3.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2552 3.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2552 4.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 5.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 5.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 4.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 4.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0707 3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 3.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 4.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 5.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 4.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 -2.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0112 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -3.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0551 -4.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 -3.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -2.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 -5.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 -5.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 -5.2907 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
5 4 1 0
6 5 2 0
6 7 1 0
7 8 1 0
8 9 2 0
10 6 1 0
9 10 1 0
11 10 2 0
4 12 2 0
12 11 1 0
7 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
22 21 1 0
23 22 1 0
20 24 1 0
24 23 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
23 28 1 0
29 20 1 0
17 30 1 0
30 29 1 0
31 3 1 0
31 32 2 0
33 31 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
2 38 1 0
38 33 2 0
37 38 1 0
35 39 1 0
39 40 1 0
39 41 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: 548.69Molecular Weight (Monoisotopic): 548.2787AlogP: 5.81#Rotatable Bonds: 7Polar Surface Area: 58.02Molecular Species: BASEHBA: 6HBD: ┄#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 9.48CX LogP: 4.96CX LogD: 2.89Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.22Np Likeness Score: -1.00
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 ]