| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3087238
Max Phase: Preclinical
Molecular Formula: C28H36FN2O3+
Molecular Weight: 467.61
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)Nc1cccc(F)c1
Standard InChI: InChI=1S/C28H35FN2O3/c29-23-10-7-11-24(18-23)30-26(32)20-31-16-12-21(13-17-31)25(19-31)34-27(33)28(22-8-3-4-9-22)14-5-1-2-6-15-28/h3-4,7-8,10-11,18,21,25H,1-2,5-6,9,12-17,19-20H2/p+1/t21?,25-,31?/m0/s1
Standard InChI Key: ZRHXKKPEYUNNBL-JBXYENHNSA-O
Associated Targets(Human)
Liver microsome 8277 Activities
Muscarinic acetylcholine receptor M3 7750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 467.61 | Molecular Weight (Monoisotopic): 467.2704 | AlogP: 5.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.58 | CX Basic pKa: | CX LogP: 0.69 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 0.00 |
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):