| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3087241
Max Phase: Preclinical
Molecular Formula: C26H36N3O4+
Molecular Weight: 454.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1
Standard InChI: InChI=1S/C26H35N3O4/c1-19-16-23(28-33-19)27-24(30)18-29-14-10-20(11-15-29)22(17-29)32-25(31)26(21-8-4-5-9-21)12-6-2-3-7-13-26/h4-5,8,16,20,22H,2-3,6-7,9-15,17-18H2,1H3/p+1/t20?,22-,29?/m0/s1
Standard InChI Key: BDNNTVNLAANSTK-HZCURFCSSA-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
| 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: 454.59 | Molecular Weight (Monoisotopic): 454.2700 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.32 | CX Basic pKa: | CX LogP: -0.29 | CX LogD: 0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.07 |
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):