ID: ALA2074793
Max Phase: Preclinical
Molecular Formula: C12H5Cl5
Molecular Weight: 326.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1
Standard InChI: InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H
Standard InChI Key: LMQJBFRGXHMNOX-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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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 326.44 | Molecular Weight (Monoisotopic): 323.8834 | AlogP: 6.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.64 | CX LogD: 6.64 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.52 | Np Likeness Score: -0.86 |
| 1. Brady JM, Cherrington NJ, Hartley DP, Buist SC, Li N, Klaassen CD.. (2002) Tissue distribution and chemical induction of multiple drug resistance genes in rats., 30 (1): [PMID:12065443] [10.1124/dmd.30.7.838] |
| 2. Guo GL, Choudhuri S, Klaassen CD.. (2002) Induction profile of rat organic anion transporting polypeptide 2 (oatp2) by prototypical drug-metabolizing enzyme inducers that activate gene expression through ligand-activated transcription factor pathways., 300 (1): [PMID:11752118] [10.1124/jpet.300.1.206] |
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