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ID: ALA242991
Max Phase: Preclinical
Molecular Formula: C42H54N4O4
Molecular Weight: 678.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNCCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCCNCc3ccccc3OC)cc2)cc1
Standard InChI: InChI=1S/C42H54N4O4/c1-49-39-15-9-7-13-35(39)31-43-29-11-3-5-17-41(47)45-37-25-21-33(22-26-37)19-20-34-23-27-38(28-24-34)46-42(48)18-6-4-12-30-44-32-36-14-8-10-16-40(36)50-2/h7-10,13-16,21-28,43-44H,3-6,11-12,17-20,29-32H2,1-2H3,(H,45,47)(H,46,48)
Standard InChI Key: LCXUWGQUUVIMKB-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: 678.92 | Molecular Weight (Monoisotopic): 678.4145 | AlogP: 8.07 | #Rotatable Bonds: 23 |
| 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: 7.97 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.06 | Np Likeness Score: -0.43 |
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):