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ID: ALA102588
Max Phase: Preclinical
Molecular Formula: C11H14ClN3
Molecular Weight: 223.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cncc(C2CN3CCC2CC3)n1
Standard InChI: InChI=1S/C11H14ClN3/c12-11-6-13-5-10(14-11)9-7-15-3-1-8(9)2-4-15/h5-6,8-9H,1-4,7H2
Standard InChI Key: SVYQJDWKZFJOEJ-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor 3770 Activities
Muscarinic acetylcholine receptor M1 3437 Activities
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A9 98 Activities
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Mus musculus 284745 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: 223.71 | Molecular Weight (Monoisotopic): 223.0876 | AlogP: 1.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.33 | CX LogP: 0.95 | CX LogD: 0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -0.09 |
References
| 1. Street LJ, Baker R, Book T, Reeve AJ, Saunders J, Willson T, Marwood RS, Patel S, Freedman SB.. (1992) Synthesis and muscarinic activity of quinuclidinyl- and (1-azanorbornyl)pyrazine derivatives., 35 (2): [PMID:1732546] [10.1021/jm00080a014] |
| 2. Ward JS, Merritt L, Calligaro DO, Bymaster FP, Shannon HE, Sawyer BD, Mitch CH, Deeter JB, Peters SC, Sheardown MJ, Olesen PH, Swedberg MD, Sauerberg P.. (1995) Functionally selective M1 muscarinic agonists. 3. Side chains and azacycles contributing to functional muscarinic selectivity among pyrazinylazacycles., 38 (18): [PMID:7658434] [10.1021/jm00018a007] |
Source
Source(1):