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ID: ALA5089279
Max Phase: Preclinical
Molecular Formula: C26H31ClN4O
Molecular Weight: 451.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c([nH]1)CCC(NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
Standard InChI: InChI=1S/C26H31ClN4O/c27-18-8-10-21-24(16-18)30-23-6-2-1-5-20(23)26(21)29-14-4-3-13-28-19-9-11-22-17(15-19)7-12-25(32)31-22/h7-8,10,12,16,19,28H,1-6,9,11,13-15H2,(H,29,30)(H,31,32)
Standard InChI Key: NJEJUEDROIGPNO-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
HERG 29587 Activities
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Associated Targets(non-human)
Butyrylcholinesterase 745 Activities
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Acetylcholinesterase 2577 Activities
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Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) 232 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 451.01 | Molecular Weight (Monoisotopic): 450.2186 | AlogP: 4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.81 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 10.46 | CX LogP: 3.63 | CX LogD: 0.23 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.91 |
References
| 1. Ip FCF, Fu G, Yang F, Kang F, Sun P, Ling CY, Cheung K, Xie F, Hu Y, Fu L, Ip NY.. (2021) A tacrine-tetrahydroquinoline heterodimer potently inhibits acetylcholinesterase activity and enhances neurotransmission in mice., 226 [PMID:34530383] [10.1016/j.ejmech.2021.113827] |
Source
Source(1):