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ID: ALA245668
Max Phase: Preclinical
Molecular Formula: C23H24N3O2+
Molecular Weight: 374.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(C)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
Standard InChI: InChI=1S/C23H23N3O2/c1-26(2,3)13-5-8-20(27)25-16-9-10-17-19(14-16)23(28)18-7-4-6-15-11-12-24-22(17)21(15)18/h4,6-7,9-12,14H,5,8,13H2,1-3H3/p+1
Standard InChI Key: WMFBVALEWVYGQW-UHFFFAOYSA-O
Associated Targets(non-human)
Butyrylcholinesterase 805 Activities
Acetylcholinesterase 12221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 374.46 | Molecular Weight (Monoisotopic): 374.1863 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 2.65 | CX LogP: -1.24 | CX LogD: -1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.02 |
References
| 1. Tang H, Ning FX, Wei YB, Huang SL, Huang ZS, Chan AS, Gu LQ.. (2007) Derivatives of oxoisoaporphine alkaloids: a novel class of selective acetylcholinesterase inhibitors., 17 (13): [PMID:17451950] [10.1016/j.bmcl.2007.04.015] |
Source
Source(1):