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ID: ALA3186979
Max Phase: Preclinical
Molecular Formula: C21H22N4O3
Molecular Weight: 378.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cccc(NCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1
Standard InChI: InChI=1S/C21H22N4O3/c1-14(19-9-4-5-10-22-19)25(3)21(27)20-12-18(28-24-20)13-23-17-8-6-7-16(11-17)15(2)26/h4-12,14,23H,13H2,1-3H3
Standard InChI Key: PKFXDMMSSQUEBU-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M5 4677 Activities
Associated Targets(non-human)
Muscarinic acetylcholine receptor M5 132 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: 378.43 | Molecular Weight (Monoisotopic): 378.1692 | AlogP: 3.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.06 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):