| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3298601
Max Phase: Preclinical
Molecular Formula: C19H21F3IN3O2S
Molecular Weight: 412.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-]
Standard InChI: InChI=1S/C19H20F3N3O2S.HI/c1-25-8-5-18(6-9-25,7-10-25)27-17(26)24-16-15(28-12-23-16)13-3-2-4-14(11-13)19(20,21)22;/h2-4,11-12H,5-10H2,1H3;1H
Standard InChI Key: JHEVTNWKHHRBDE-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor M1 3437 Activities
Muscarinic acetylcholine receptor M2 1011 Activities
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Muscarinic acetylcholine receptor M3 655 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: 412.46 | Molecular Weight (Monoisotopic): 412.1301 | AlogP: 4.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: 1.30 | CX LogP: -0.72 | CX LogD: -0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -0.62 |
References
| 1. Nagashima S, Matsushima Y, Hamaguchi H, Nagata H, Kontani T, Moritomo A, Koshika T, Takeuchi M.. (2014) Novel quinuclidinyl heteroarylcarbamate derivatives as muscarinic receptor antagonists., 22 (13): [PMID:24837158] [10.1016/j.bmc.2014.04.031] |
Source
Source(1):