ID: ALA1782852
Chembl Id: CHEMBL1782852
PubChem CID: 53355799
Max Phase: Preclinical
Molecular Formula: C7H10O3S
Molecular Weight: 174.22
Molecule Type: Small molecule
Associated Items:
Synonyms: Thiopalmyrone | THIOPALMYRONE|CHEBI:67607|CHEMBL1782852|SCHEMBL21648178|Q27136077
Canonical SMILES: COC1=CC(=O)S[C@@H](CO)C1
Standard InChI: InChI=1S/C7H10O3S/c1-10-5-2-6(4-8)11-7(9)3-5/h3,6,8H,2,4H2,1H3/t6-/m1/s1
Standard InChI Key: LDZGBXIHQQUFKM-ZCFIWIBFSA-N
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| Natural Product: Yes | 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: 174.22 | Molecular Weight (Monoisotopic): 174.0351 | AlogP: 0.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.12 | CX LogD: -0.12 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.66 | Np Likeness Score: 2.17 |
| 1. Pereira AR, Etzbach L, Engene N, Müller R, Gerwick WH.. (2011) Molluscicidal metabolites from an assemblage of Palmyra Atoll cyanobacteria., 74 (5): [PMID:21473610] [10.1021/np200106b] |
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