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ID: ALA3088086
Max Phase: Preclinical
Molecular Formula: C29H40NO3+
Molecular Weight: 450.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
Standard InChI: InChI=1S/C29H40NO3/c31-28(29(25-11-6-7-12-25)17-8-1-2-9-18-29)33-27-23-30(20-15-24(27)16-21-30)19-10-22-32-26-13-4-3-5-14-26/h3-7,11,13-14,24,27H,1-2,8-10,12,15-23H2/q+1/t24?,27-,30?/m0/s1
Standard InChI Key: AKFPOKNYHMXDIT-ROTRRZJSSA-N
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: 450.64 | Molecular Weight (Monoisotopic): 450.3003 | AlogP: 5.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: 0.63 |
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):