| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA242988
Max Phase: Preclinical
Molecular Formula: C39H60N4O4
Molecular Weight: 648.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNCCCCCC(=O)N1CCC(CC2CCN(C(=O)CCCCCNCc3ccccc3OC)CC2)CC1
Standard InChI: InChI=1S/C39H60N4O4/c1-46-36-15-9-7-13-34(36)30-40-23-11-3-5-17-38(44)42-25-19-32(20-26-42)29-33-21-27-43(28-22-33)39(45)18-6-4-12-24-41-31-35-14-8-10-16-37(35)47-2/h7-10,13-16,32-33,40-41H,3-6,11-12,17-31H2,1-2H3
Standard InChI Key: UDDVUODCEHTLSZ-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: 648.93 | Molecular Weight (Monoisotopic): 648.4615 | AlogP: 6.57 | #Rotatable Bonds: 20 |
| Polar Surface Area: 83.14 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 5.18 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.16 | Np Likeness Score: -0.41 |
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):