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ID: ALA3298598
Max Phase: Preclinical
Molecular Formula: C18H21ClIN3O2S
Molecular Weight: 378.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1cccc(Cl)c1)C2.[I-]
Standard InChI: InChI=1S/C18H20ClN3O2S.HI/c1-22-7-5-12(6-8-22)15(10-22)24-18(23)21-17-16(25-11-20-17)13-3-2-4-14(19)9-13;/h2-4,9,11-12,15H,5-8,10H2,1H3;1H/t12?,15-,22?;/m0./s1
Standard InChI Key: DMYMHWZDYNBJLD-CUTBRAQKSA-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: 378.91 | Molecular Weight (Monoisotopic): 378.1038 | AlogP: 4.25 | #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: 1.29 | CX LogP: -0.46 | CX LogD: -0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -0.48 |
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):