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ID: ALA1201910
Max Phase: Preclinical
Molecular Formula: C14H22N2O6
Molecular Weight: 224.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(C)CC#CCN1CCC[C@H]1CO.O=C(O)C(=O)O
Standard InChI: InChI=1S/C12H20N2O2.C2H2O4/c1-11(16)13(2)7-3-4-8-14-9-5-6-12(14)10-15;3-1(4)2(5)6/h12,15H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m0./s1
Standard InChI Key: OHKJPEGMESDBMK-YDALLXLXSA-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: 224.30 | Molecular Weight (Monoisotopic): 224.1525 | AlogP: -0.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.01 | CX LogP: -0.31 | CX LogD: -1.02 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: -0.73 |
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):