ID: ALA2272381
Max Phase: Preclinical
Molecular Formula: C6H6Cl6
Molecular Weight: 290.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl[C@H]1[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
Standard InChI: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m0/s1
Standard InChI Key: JLYXXMFPNIAWKQ-LKPKBOIGSA-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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| 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: 290.83 | Molecular Weight (Monoisotopic): 287.8601 | AlogP: 3.64 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.60 | Np Likeness Score: 0.18 |
| 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] |
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