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ID: ALA3087362
Max Phase: Preclinical
Molecular Formula: C27H36N3O3+
Molecular Weight: 450.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccn1
Standard InChI: InChI=1S/C27H35N3O3/c31-25(29-24-11-5-8-16-28-24)20-30-17-12-21(13-18-30)23(19-30)33-26(32)27(22-9-3-4-10-22)14-6-1-2-7-15-27/h3-5,8-9,11,16,21,23H,1-2,6-7,10,12-15,17-20H2/p+1/t21?,23-,30?/m0/s1
Standard InChI Key: UYYIYNBXGLEYLK-WITHESGTSA-O
Associated Targets(Human)
Liver microsome 8277 Activities
Muscarinic acetylcholine receptor M3 7750 Activities
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Associated Targets(non-human)
Cavia porcellus 23802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Muscarinic acetylcholine receptor M3 1154 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: 450.60 | Molecular Weight (Monoisotopic): 450.2751 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 3.93 | CX LogP: -0.07 | CX LogD: -0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: 0.17 |
References
| 1. Mete A, Bowers K, Bull RJ, Coope H, Donald DK, Escott KJ, Ford R, Grime K, Mather A, Ray NC, Russell V.. (2013) The design of a novel series of muscarinic receptor antagonists leading to AZD8683, a potential inhaled treatment for COPD., 23 (23): [PMID:24144851] [10.1016/j.bmcl.2013.09.092] |
Source
Source(1):