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ID: ALA332700
Max Phase: Preclinical
Molecular Formula: C17H27N3S
Molecular Weight: 305.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCSc1nccnc1C1CN2CCC1CC2
Standard InChI: InChI=1S/C17H27N3S/c1-2-3-4-5-12-21-17-16(18-8-9-19-17)15-13-20-10-6-14(15)7-11-20/h8-9,14-15H,2-7,10-13H2,1H3
Standard InChI Key: SKDLQXRLZCZVIX-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor 3770 Activities
Mus musculus 284745 Activities
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Mustela putorius furo 1007 Activities
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Muscarinic acetylcholine receptor M1 3437 Activities
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A9 98 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: 305.49 | Molecular Weight (Monoisotopic): 305.1926 | AlogP: 3.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.74 | CX LogP: 3.46 | CX LogD: 2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -0.22 |
References
| 1. 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] |
| 2. Mitch CH, Brown TJ, Bymaster FP, Calligaro DO, Dieckman D, Merrit L, Peters SC, Quimby SJ, Shannon HE, Shipley LA, Ward JS, Hansen K, Olesen PH, Sauerberg P, Sheardown MJ, Swedberg MD, Suzdak P, Greenwood B.. (1997) Muscarinic analgesics with potent and selective effects on the gastrointestinal tract: potential application for the treatment of irritable bowel syndrome., 40 (4): [PMID:9046345] [10.1021/jm9602470] |
Source
Source(1):