ID: ALA2272380
Max Phase: Preclinical
Molecular Formula: C9H6Cl6O4S
Molecular Weight: 422.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Standard InChI: InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
Standard InChI Key: AAPVQEMYVNZIOO-UHFFFAOYSA-N
| 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: 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: 422.93 | Molecular Weight (Monoisotopic): 419.8118 | AlogP: 3.36 | #Rotatable Bonds: 0 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: 0.08 |
| 1. Gonzalez M, Miglioranza KS, Aizpún de Moreno JE, Moreno VJ.. (2003) Occurrence and distribution of organochlorine pesticides (OCPs) in tomato (Lycopersicon esculentum) crops from organic production., 51 (5): [PMID:12590481] [10.1021/jf025892w] |
| 2. PubChem BioAssay data set, |
Source(2):
