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ID: ALA3298597
Max Phase: Preclinical
Molecular Formula: C18H22IN3O2S
Molecular Weight: 344.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2.[I-]
Standard InChI: InChI=1S/C18H21N3O2S.HI/c1-21-9-7-13(8-10-21)15(11-21)23-18(22)20-17-16(24-12-19-17)14-5-3-2-4-6-14;/h2-6,12-13,15H,7-11H2,1H3;1H/t13?,15-,21?;/m0./s1
Standard InChI Key: LQDXKSHAKSYRJH-YAMMMNJUSA-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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Rattus norvegicus 775804 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: 344.46 | Molecular Weight (Monoisotopic): 344.1427 | AlogP: 3.60 | #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: 12.56 | CX Basic pKa: 1.32 | CX LogP: -1.06 | CX LogD: -1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.15 |
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):