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2-(3-(3-(4-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl)-1H-indol-1-yl)propyl)-5-(dimethylamino)isoindoline-1,3-dione ID: ALA5280109
Max Phase: Preclinical
Molecular Formula: C37H42N4O3
Molecular Weight: 590.77
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)c1ccc2c(c1)C(=O)N(CCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O
Standard InChI: InChI=1S/C37H42N4O3/c1-38(2)29-15-16-31-32(24-29)36(43)41(35(31)42)21-9-20-40-25-27(30-12-4-6-14-34(30)40)10-7-8-19-39-22-17-37(18-23-39)33-13-5-3-11-28(33)26-44-37/h3-6,11-16,24-25H,7-10,17-23,26H2,1-2H3
Standard InChI Key: CRZASBFWOSAHCR-UHFFFAOYSA-N
Molfile:
RDKit 2D
44 50 0 0 0 0 0 0 0 0999 V2000
2.0980 0.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 0.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9954 -0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 -1.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 -1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 1.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 1.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 2.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9715 2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 3.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9451 3.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 2.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 -2.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 -2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -3.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3094 -3.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 -3.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7511 -0.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 2.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 2.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3843 2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 2.8767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2264 2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 3.6973 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
8 7 1 0
9 8 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
23 18 2 0
22 23 1 0
24 23 1 0
17 25 1 0
25 24 1 0
26 17 1 0
14 27 1 0
27 26 1 0
28 9 1 0
7 29 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 28 2 0
34 3 1 0
34 35 2 0
36 34 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
2 41 1 0
41 36 2 0
40 41 1 0
38 42 1 0
42 43 1 0
42 44 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: 590.77Molecular Weight (Monoisotopic): 590.3257AlogP: 6.24#Rotatable Bonds: 10Polar Surface Area: 58.02Molecular Species: BASEHBA: 6HBD: ┄#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 9.59CX LogP: 5.69CX LogD: 3.52Aromatic Rings: 4Heavy Atoms: 44QED Weighted: 0.16Np Likeness Score: -0.84
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 ]