ID: ALA3298600
Chembl Id: CHEMBL3298600
PubChem CID: 90645359
Max Phase: Preclinical
Molecular Formula: C18H21FIN3O2S
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-]
Standard InChI: InChI=1S/C18H20FN3O2S.HI/c1-22-9-6-18(7-10-22,8-11-22)24-17(23)21-16-15(25-12-20-16)13-2-4-14(19)5-3-13;/h2-5,12H,6-11H2,1H3;1H
Standard InChI Key: LMYMCSKJHUJRMV-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 362.45 | Molecular Weight (Monoisotopic): 362.1333 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.57 | CX Basic pKa: 1.34 | CX LogP: -1.45 | CX LogD: -1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.47 |
| 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] |
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