| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA240764
Max Phase: Preclinical
Molecular Formula: C15H20IN3O3
Molecular Weight: 290.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]12CCC(CC1)/C(=N/OCC#CCOc1ccon1)C2.[I-]
Standard InChI: InChI=1S/C15H20N3O3.HI/c1-18-7-4-13(5-8-18)14(12-18)16-20-10-3-2-9-19-15-6-11-21-17-15;/h6,11,13H,4-5,7-10,12H2,1H3;1H/q+1;/p-1/b16-14+;
Standard InChI Key: SHNGDBDNFQNEDJ-BACBYAOASA-M
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
Muscarinic acetylcholine receptor M5 4677 Activities
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Associated Targets(non-human)
Muscarinic acetylcholine receptor M3 1154 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: 290.34 | Molecular Weight (Monoisotopic): 290.1499 | AlogP: 1.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.03 | CX LogP: -2.40 | CX LogD: -2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: -0.33 |
References
| 1. Dallanoce C, De Amici M, Barocelli E, Bertoni S, Roth BL, Ernsberger P, De Micheli C.. (2007) Novel oxotremorine-related heterocyclic derivatives: Synthesis and in vitro pharmacology at the muscarinic receptor subtypes., 15 (24): [PMID:17889543] [10.1016/j.bmc.2007.09.003] |
Source
Source(1):