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ID: ALA3298589
Max Phase: Preclinical
Molecular Formula: C18H21ClN2O2S
Molecular Weight: 328.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
Standard InChI: InChI=1S/C18H20N2O2S.ClH/c21-18(22-16-12-20-9-6-13(16)7-10-20)19-15-8-11-23-17(15)14-4-2-1-3-5-14;/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,19,21);1H/t16-;/m0./s1
Standard InChI Key: BTLAQJCQPOSTCM-NTISSMGPSA-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: 328.44 | Molecular Weight (Monoisotopic): 328.1245 | AlogP: 4.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 9.00 | CX LogP: 3.63 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: -0.56 |
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):