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ID: ALA5089868
Max Phase: Preclinical
Molecular Formula: C24H27ClN4O
Molecular Weight: 422.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c([nH]1)CCC(NCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
Standard InChI: InChI=1S/C24H27ClN4O/c25-16-6-8-19-22(14-16)28-21-4-2-1-3-18(21)24(19)27-12-11-26-17-7-9-20-15(13-17)5-10-23(30)29-20/h5-6,8,10,14,17,26H,1-4,7,9,11-13H2,(H,27,28)(H,29,30)
Standard InChI Key: SPFJOLAKDCTAGI-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: 422.96 | Molecular Weight (Monoisotopic): 422.1873 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| 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: 11.60 | CX Basic pKa: 9.88 | CX LogP: 3.14 | CX LogD: 0.15 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -0.99 |
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):