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ID: ALA5290452
Max Phase: Preclinical
Molecular Formula: C62H78IN5O2
Molecular Weight: 925.34
Associated Items:
ID: ALA5290452
Max Phase: Preclinical
Molecular Formula: C62H78IN5O2
Molecular Weight: 925.34
Associated Items:
Canonical SMILES: C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCn3cc(CCCCN4CCC5(CC4)OCc4ccccc45)c4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
Standard InChI: InChI=1S/C62H77N5O2.HI/c1-60(2)52-30-16-19-33-55(52)64(5)57(60)35-10-8-11-36-58-61(3,4)53-31-17-20-34-56(53)67(58)43-24-9-12-37-59(68)63-40-22-6-7-23-42-66-46-48(50-28-14-18-32-54(50)66)26-21-25-41-65-44-38-62(39-45-65)51-29-15-13-27-49(51)47-69-62;/h8,10-11,13-20,27-36,46H,6-7,9,12,21-26,37-45,47H2,1-5H3;1H
Standard InChI Key: PYGSKQVDDNNOJX-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 925.34 | Molecular Weight (Monoisotopic): 924.6150 | AlogP: 13.22 | #Rotatable Bonds: 21 |
Polar Surface Area: 52.75 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 9.58 | CX LogP: 9.94 | CX LogD: 7.78 |
Aromatic Rings: 5 | Heavy Atoms: 69 | QED Weighted: 0.05 | Np Likeness Score: -0.33 |
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] |
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