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ID: ALA55587
Max Phase: Preclinical
Molecular Formula: C40H70N4O2
Molecular Weight: 639.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
Standard InChI: InChI=1S/C40H70N4O2/c1-45-39-27-17-15-25-37(39)35-43-33-23-13-11-21-31-41-29-19-9-7-5-3-4-6-8-10-20-30-42-32-22-12-14-24-34-44-36-38-26-16-18-28-40(38)46-2/h15-18,25-28,41-44H,3-14,19-24,29-36H2,1-2H3
Standard InChI Key: PMCCMEISWXQOME-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
HeLa 62764 Activities
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Associated Targets(non-human)
Acetylcholine receptor 120 Activities
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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: 639.03 | Molecular Weight (Monoisotopic): 638.5499 | AlogP: 8.78 | #Rotatable Bonds: 33 |
| 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: 11.06 | CX LogP: 8.91 | CX LogD: -0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.06 | Np Likeness Score: -0.19 |
References
| 1. Rosini M, Bixel MG, Marucci G, Budriesi R, Krauss M, Bolognesi ML, Minarini A, Tumiatti V, Hucho F, Melchiorre C.. (2002) Structure-activity relationships of methoctramine-related polyamines as muscular nicotinic receptor noncompetitive antagonists. 2. Role of polymethylene chain lengths separating amine functions and of substituents on the terminal nitrogen atoms., 45 (9): [PMID:11960498] [10.1021/jm011067f] |
| 2. Bolognesi ML, Bixel MG, Marucci G, Bartolini M, Krauss M, Angeli P, Antonello A, Rosini M, Tumiatti V, Hucho F, Melchiorre C.. (2002) Structure-activity relationships of methoctramine-related polyamines as muscular nicotinic receptor noncompetitive antagonists. 3. Effect of inserting the tetraamine backbone into a macrocyclic structure., 45 (15): [PMID:12109912] [10.1021/jm020835f] |
| 3. Minarini A, Zini M, Milelli A, Tumiatti V, Marchetti C, Nicolini B, Falconi M, Farruggia G, Cappadone C, Stefanelli C.. (2013) Synthetic polyamines activating autophagy: effects on cancer cell death., 67 [PMID:23887056] [10.1016/j.ejmech.2013.06.044] |
Source
Source(1):