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ID: ALA4079520
Max Phase: Preclinical
Molecular Formula: C25H34N4O2
Molecular Weight: 422.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(Nc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
Standard InChI: InChI=1S/C25H34N4O2/c1-6-28(7-2)24(30)19-9-14-23-22(17-19)27-25(29(23)16-15-18(4)5)26-20-10-12-21(13-11-20)31-8-3/h9-14,17-18H,6-8,15-16H2,1-5H3,(H,26,27)
Standard InChI Key: OIFJPDXHVAIHHP-UHFFFAOYSA-N
Associated Targets(Human)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
ACHE Tclin Acetylcholinesterase (18204 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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U-266 (527 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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Associated Targets(non-human)
ache Acetylcholinesterase (12221 Activities)
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Mus musculus (284745 Activities)
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BCHE Cholinesterase (8742 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 422.57 | Molecular Weight (Monoisotopic): 422.2682 | AlogP: 5.71 | #Rotatable Bonds: 10 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.15 | CX LogP: 5.43 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.76 |
References
| 1. Dolles D, Hoffmann M, Gunesch S, Marinelli O, Möller J, Santoni G, Chatonnet A, Lohse MJ, Wittmann HJ, Strasser A, Nabissi M, Maurice T, Decker M.. (2018) Structure-Activity Relationships and Computational Investigations into the Development of Potent and Balanced Dual-Acting Butyrylcholinesterase Inhibitors and Human Cannabinoid Receptor 2 Ligands with Pro-Cognitive in Vivo Profiles., 61 (4): [PMID:29400965] [10.1021/acs.jmedchem.7b01760] |
| 2. Mangiatordi GF, Intranuovo F, Delre P, Abatematteo FS, Abate C, Niso M, Creanza TM, Ancona N, Stefanachi A, Contino M.. (2020) Cannabinoid Receptor Subtype 2 (CB2R) in a Multitarget Approach: Perspective of an Innovative Strategy in Cancer and Neurodegeneration., 63 (23.0): [PMID:33094613] [10.1021/acs.jmedchem.0c01357] |
Source
Source(1):