ID: ALA540136
Max Phase: Preclinical
Molecular Formula: C8H13IO2S
Molecular Weight: 173.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=CCC[S+](C)C1.[I-]
Standard InChI: InChI=1S/C8H13O2S.HI/c1-10-8(9)7-4-3-5-11(2)6-7;/h4H,3,5-6H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: QFIUNAPEEKPWNB-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 173.26 | Molecular Weight (Monoisotopic): 173.0631 | AlogP: 0.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.17 | CX LogD: 0.17 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.43 | Np Likeness Score: 0.64 |
| 1. Sauerberg P, Falch E, Meier E, Lembøl HL, Krogsgaard-Larsen P.. (1988) Heterocyclic muscarinic agonists. Synthesis and biological activity of some bicyclic sulfonium arecoline bioisosteres., 31 (7): [PMID:3385727] [10.1021/jm00402a010] |
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