| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1171590
Max Phase: Preclinical
Molecular Formula: C11H5Cl6NO2S3
Molecular Weight: 492.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(Cl)cc1SC(Cl)(Cl)Cl)c1cc(Cl)sc1Cl
Standard InChI: InChI=1S/C11H5Cl6NO2S3/c12-5-1-2-6(7(3-5)22-11(15,16)17)18-23(19,20)8-4-9(13)21-10(8)14/h1-4,18H
Standard InChI Key: DOLNHLRWGHDZHZ-UHFFFAOYSA-N
Associated Targets(non-human)
Protein kinase Pfmrk 149 Activities
Molecule Features
| Natural Product: No | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 492.08 | Molecular Weight (Monoisotopic): 488.7614 | AlogP: 6.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.29 | CX Basic pKa: | CX LogP: 6.97 | CX LogD: 6.23 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -1.79 |
References
| 1. Caridha D, Kathcart AK, Jirage D, Waters NC.. (2010) Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases., 20 (13): [PMID:20627564] [10.1016/j.bmcl.2010.05.039] |
Source
Source(1):