ID: ALA4450771
Chembl Id: CHEMBL4450771
Cas Number: 3161-14-6
PubChem CID: 5134881
Max Phase: Preclinical
Molecular Formula: C12H4Cl6O2S
Molecular Weight: 424.95
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Oc1c(Cl)cc(Cl)c(Cl)c1Sc1c(O)c(Cl)cc(Cl)c1Cl
Standard InChI: InChI=1S/C12H4Cl6O2S/c13-3-1-5(15)9(19)11(7(3)17)21-12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H
Standard InChI Key: FLBPYLKSSDOEOO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 424.95 | Molecular Weight (Monoisotopic): 421.8063 | AlogP: 7.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.36 | CX Basic pKa: ┄ | CX LogP: 7.18 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: -0.21 |
| 1. Ambrose AJ, Zerio CJ, Sivinski J, Schmidlin CJ, Shi T, Ross AB, Widrick KJ, Johnson SM, Zhang DD, Chapman E.. (2019) A high throughput substrate binding assay reveals hexachlorophene as an inhibitor of the ER-resident HSP70 chaperone GRP78., 29 (14): [PMID:31129054] [10.1016/j.bmcl.2019.05.041] |
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