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ID: ALA397046
Max Phase: Preclinical
Molecular Formula: C41H52N4O4
Molecular Weight: 664.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNCCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCNCc3ccccc3OC)cc2)cc1
Standard InChI: InChI=1S/C41H52N4O4/c1-48-38-15-9-7-13-34(38)30-42-27-11-3-5-17-40(46)44-36-23-19-32(20-24-36)29-33-21-25-37(26-22-33)45-41(47)18-6-4-12-28-43-31-35-14-8-10-16-39(35)49-2/h7-10,13-16,19-26,42-43H,3-6,11-12,17-18,27-31H2,1-2H3,(H,44,46)(H,45,47)
Standard InChI Key: UVMQEFCIUMIZFC-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
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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: 664.89 | Molecular Weight (Monoisotopic): 664.3989 | AlogP: 7.87 | #Rotatable Bonds: 22 |
| Polar Surface Area: 100.72 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 7.52 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: -0.46 |
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):