ID: ALA83116
Chembl Id: CHEMBL83116
Cas Number: 13049-13-3
PubChem CID: 97032
Max Phase: Preclinical
Molecular Formula: C12H6Cl4O2
Molecular Weight: 323.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl
Standard InChI: InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
Standard InChI Key: YCYDXOVJXVALHY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 323.99 | Molecular Weight (Monoisotopic): 321.9122 | AlogP: 5.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.46 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.11 | CX Basic pKa: ┄ | CX LogP: 5.43 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.10 |
| 1. Pedersen LG, Darden TA, Oatley SJ, McKinney JD.. (1986) A theoretical study of the binding of polychlorinated biphenyls (PCBs), dibenzodioxins, and dibenzofuran to human plasma prealbumin., 29 (12): [PMID:3097319] [10.1021/jm00162a006] |
| 2. Rickenbacher U, McKinney JD, Oatley SJ, Blake CC.. (1986) Structurally specific binding of halogenated biphenyls to thyroxine transport protein., 29 (5): [PMID:3009810] [10.1021/jm00155a010] |
| 3. McKinney J, Fannin R, Jordan S, Chae K, Rickenbacher U, Pedersen L.. (1987) Polychlorinated biphenyls and related compound interactions with specific binding sites for thyroxine in rat liver nuclear extracts., 30 (1): [PMID:3100800] [10.1021/jm00384a014] |
| 4. Lill MA, Winiger F, Vedani A, Ernst B.. (2005) Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals., 48 (18): [PMID:16134935] [10.1021/jm050403f] |
| 5. Cotrina EY, Pinto M, Bosch L, Vilà M, Blasi D, Quintana J, Centeno NB, Arsequell G, Planas A, Valencia G.. (2013) Modulation of the fibrillogenesis inhibition properties of two transthyretin ligands by halogenation., 56 (22): [PMID:24147937] [10.1021/jm401061w] |
| 6. Simões CJV, Almeida ZL, Costa D, Jesus CSH, Cardoso AL, Almeida MR, Saraiva MJ, Pinho E Melo TMVD, Brito RMM.. (2016) A novel bis-furan scaffold for transthyretin stabilization and amyloid inhibition., 121 [PMID:27020050] [10.1016/j.ejmech.2016.02.074] |
| 7. Connelly S, Mortenson DE, Choi S, Wilson IA, Powers ET, Kelly JW, Johnson SM.. (2017) Semi-quantitative models for identifying potent and selective transthyretin amyloidogenesis inhibitors., 27 (15): [PMID:28625364] [10.1016/j.bmcl.2017.05.080] |
Source(1):
