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ID: ALA242346
Max Phase: Preclinical
Molecular Formula: C41H56N4O2
Molecular Weight: 636.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNCCCCCCNc1ccc(Cc2ccc(NCCCCCCNCc3ccccc3OC)cc2)cc1
Standard InChI: InChI=1S/C41H56N4O2/c1-46-40-17-9-7-15-36(40)32-42-27-11-3-5-13-29-44-38-23-19-34(20-24-38)31-35-21-25-39(26-22-35)45-30-14-6-4-12-28-43-33-37-16-8-10-18-41(37)47-2/h7-10,15-26,42-45H,3-6,11-14,27-33H2,1-2H3
Standard InChI Key: IEQRDEZPRPLGOU-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
Muscarinic acetylcholine receptor M4 6041 Activities
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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: 636.93 | Molecular Weight (Monoisotopic): 636.4403 | AlogP: 8.82 | #Rotatable Bonds: 24 |
| Polar Surface Area: 66.58 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 8.35 | CX LogD: 5.07 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.06 | Np Likeness Score: -0.36 |
References
| 1. Tumiatti V, Minarini A, Milelli A, Rosini M, Buccioni M, Marucci G, Ghelardini C, Bellucci C, Melchiorre C.. (2007) Structure-activity relationships of methoctramine-related polyamines as muscarinic antagonist: effect of replacing the inner polymethylene chain with cyclic moieties., 15 (6): [PMID:17276075] [10.1016/j.bmc.2007.01.022] |
Source
Source(1):