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ID: ALA5084050
Max Phase: Preclinical
Molecular Formula: C28H35ClN4O
Molecular Weight: 479.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c([nH]1)CCC(NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
Standard InChI: InChI=1S/C28H35ClN4O/c29-20-10-12-23-26(18-20)32-25-8-4-3-7-22(25)28(23)31-16-6-2-1-5-15-30-21-11-13-24-19(17-21)9-14-27(34)33-24/h9-10,12,14,18,21,30H,1-8,11,13,15-17H2,(H,31,32)(H,33,34)
Standard InChI Key: VCKXFLSDMLZFDO-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 479.07 | Molecular Weight (Monoisotopic): 478.2499 | AlogP: 5.57 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.81 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 10.46 | CX LogP: 4.51 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -0.82 |
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):