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ID: ALA5085880
Max Phase: Preclinical
Molecular Formula: C30H39ClN4O
Molecular Weight: 507.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c([nH]1)CCC(NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
Standard InChI: InChI=1S/C30H39ClN4O/c31-22-12-14-25-28(20-22)34-27-10-6-5-9-24(27)30(25)33-18-8-4-2-1-3-7-17-32-23-13-15-26-21(19-23)11-16-29(36)35-26/h11-12,14,16,20,23,32H,1-10,13,15,17-19H2,(H,33,34)(H,35,36)
Standard InChI Key: MJGWIGHIQLEJMP-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: 507.12 | Molecular Weight (Monoisotopic): 506.2812 | AlogP: 6.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 69.81 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 10.46 | CX LogP: 5.40 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -0.78 |
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):