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1'-[4-(1H-indol-1-yl)butyl]-3H-spiro[2-benzofuran-1,4'-piperidine] ID: ALA5271751
Max Phase: Preclinical
Molecular Formula: C24H28N2O
Molecular Weight: 360.50
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc2c(c1)COC21CCN(CCCCn2ccc3ccccc32)CC1
Standard InChI: InChI=1S/C24H28N2O/c1-3-9-22-21(8-1)19-27-24(22)12-17-25(18-13-24)14-5-6-15-26-16-11-20-7-2-4-10-23(20)26/h1-4,7-11,16H,5-6,12-15,17-19H2
Standard InChI Key: ILTBESPLAHRSLM-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 31 0 0 0 0 0 0 0 0999 V2000
-4.3734 0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6588 0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6569 -0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 -0.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 -1.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 -1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 -1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -0.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 0.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 1.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 1.2796 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
6 5 2 0
1 6 1 0
4 7 1 0
7 8 1 0
9 8 2 0
3 9 1 0
7 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
19 18 1 0
14 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
23 22 2 0
17 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
22 27 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: 360.50Molecular Weight (Monoisotopic): 360.2202AlogP: 4.94#Rotatable Bonds: 5Polar Surface Area: 17.40Molecular Species: BASEHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.48CX LogP: 4.25CX LogD: 2.18Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.60Np Likeness Score: -0.77
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 ]