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2-((1E,3E)-5-((E)-1-(6-((1-(4-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl)-1H-indol-6-yl)amino)-6-oxohexyl)-3,3-dimethylindolin-2-ylidene)penta-1,3-dien-1-yl)-1,3,3-trimethyl-3H-indol-1-ium iodide ID: ALA5278003
Max Phase: Preclinical
Molecular Formula: C56H66IN5O2
Molecular Weight: 841.18
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
Standard InChI: InChI=1S/C56H65N5O2.HI/c1-54(2)46-22-13-15-24-48(46)58(5)51(54)26-8-6-9-27-52-55(3,4)47-23-14-16-25-49(47)61(52)36-17-7-10-28-53(62)57-44-30-29-42-31-37-60(50(42)40-44)35-19-18-34-59-38-32-56(33-39-59)45-21-12-11-20-43(45)41-63-56;/h6,8-9,11-16,20-27,29-31,37,40H,7,10,17-19,28,32-36,38-39,41H2,1-5H3;1H
Standard InChI Key: YAMCSSMXRPDPSN-UHFFFAOYSA-N
Molfile:
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M CHG 2 1 -1 63 1
M END Associated Targets(Human) 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: 841.18Molecular Weight (Monoisotopic): 840.5211AlogP: 11.94#Rotatable Bonds: 15Polar Surface Area: 52.75Molecular Species: BASEHBA: 5HBD: 1#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.80CX Basic pKa: 9.48CX LogP: 8.16CX LogD: 6.09Aromatic Rings: 5Heavy Atoms: 63QED Weighted: 0.06Np Likeness Score: -0.50
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 ]