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ID: ALA11095
Max Phase: Preclinical
Molecular Formula: C13H20N2O3
Molecular Weight: 252.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(C)CC#CCN1CCC(C(=O)O)CC1
Standard InChI: InChI=1S/C13H20N2O3/c1-11(16)14(2)7-3-4-8-15-9-5-12(6-10-15)13(17)18/h12H,5-10H2,1-2H3,(H,17,18)
Standard InChI Key: HAKGSEGXYGBGAY-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor 3770 Activities
A9 98 Activities
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Muscarinic acetylcholine receptor M3 70 Activities
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cyclic AMP phosphoprotein 35 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: 252.31 | Molecular Weight (Monoisotopic): 252.1474 | AlogP: 0.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.85 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 8.06 | CX LogP: -2.73 | CX LogD: -2.80 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -1.03 |
References
| 1. Bradbury BJ, Baumgold J, Paek R, Kammula U, Zimmet J, Jacobson KA.. (1991) Muscarinic receptor binding and activation of second messengers by substituted N-methyl-N-[4-(1-azacycloalkyl)-2-butynyl]acetamides., 34 (3): [PMID:1848294] [10.1021/jm00107a029] |
Source
Source(1):