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ID: ALA5084158
Max Phase: Preclinical
Molecular Formula: C29H37ClN4O
Molecular Weight: 493.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c([nH]1)CCC(NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
Standard InChI: InChI=1S/C29H37ClN4O/c30-21-11-13-24-27(19-21)33-26-9-5-4-8-23(26)29(24)32-17-7-3-1-2-6-16-31-22-12-14-25-20(18-22)10-15-28(35)34-25/h10-11,13,15,19,22,31H,1-9,12,14,16-18H2,(H,32,33)(H,34,35)
Standard InChI Key: SPUPUJFQNOIJFY-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: 493.10 | Molecular Weight (Monoisotopic): 492.2656 | AlogP: 5.96 | #Rotatable Bonds: 10 |
| 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: 4.96 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.80 |
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):