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ID: ALA428575
Max Phase: Preclinical
Molecular Formula: C21H20N3O2+
Molecular Weight: 346.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
Standard InChI: InChI=1S/C21H19N3O2/c1-24(2,3)12-18(25)23-14-7-8-15-17(11-14)21(26)16-6-4-5-13-9-10-22-20(15)19(13)16/h4-11H,12H2,1-3H3/p+1
Standard InChI Key: ANYPXMZOOFVUQB-UHFFFAOYSA-O
Associated Targets(non-human)
Butyrylcholinesterase 805 Activities
Acetylcholinesterase 12221 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: 346.41 | Molecular Weight (Monoisotopic): 346.1550 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| 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: 11.57 | CX Basic pKa: 2.65 | CX LogP: -1.77 | CX LogD: -1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -0.18 |
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):