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2-(6-((2-(3-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl)oxy)hexyl)-5-(dimethylamino)isoindoline-1,3-dione ID: ALA5284210
Max Phase: Preclinical
Molecular Formula: C39H48N4O6
Molecular Weight: 668.84
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)cccc3C1=O)CC2
Standard InChI: InChI=1S/C39H48N4O6/c1-40(2)29-13-14-32-33(25-29)39(46)43(38(32)45)19-7-5-6-8-22-49-34-12-9-11-31-30(34)16-21-42(37(31)44)18-10-17-41-20-15-27-23-35(47-3)36(48-4)24-28(27)26-41/h9,11-14,23-25H,5-8,10,15-22,26H2,1-4H3
Standard InChI Key: IQVNMCIAEZVRGL-UHFFFAOYSA-N
Molfile:
RDKit 2D
49 54 0 0 0 0 0 0 0 0999 V2000
-2.7271 4.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0125 4.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3006 4.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3006 3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 3.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 2.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1287 3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1287 4.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 5.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8432 4.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 4.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 4.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 4.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 4.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4154 4.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4154 3.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 2.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 3.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1331 2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8446 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8427 4.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 4.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5572 4.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5572 5.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5590 2.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2735 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 2.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 -0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -2.0537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8682 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6723 -3.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1430 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 -1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0023 -3.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8038 -3.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2735 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9476 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8647 -1.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -3.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2162 -4.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8038 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0412 -4.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
4 7 1 0
7 8 1 0
8 9 1 0
3 10 1 0
9 10 1 0
10 11 2 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
15 20 1 0
20 19 1 0
18 21 1 0
21 22 2 0
22 23 1 0
17 24 1 0
23 24 2 0
23 25 1 0
25 26 1 0
22 27 1 0
27 28 1 0
5 29 1 0
30 29 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
37 36 1 0
37 38 1 0
38 39 2 0
40 39 1 0
36 40 1 0
38 41 1 0
42 41 2 0
43 42 1 0
44 43 2 0
39 44 1 0
40 45 2 0
37 46 2 0
42 47 1 0
47 48 1 0
47 49 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: 668.84Molecular Weight (Monoisotopic): 668.3574AlogP: 5.45#Rotatable Bonds: 15Polar Surface Area: 91.86Molecular Species: NEUTRALHBA: 8HBD: ┄#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 7.65CX LogP: 5.00CX LogD: 4.56Aromatic Rings: 3Heavy Atoms: 49QED Weighted: 0.16Np Likeness Score: -0.71
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 ]