| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1171239
Max Phase: Preclinical
Molecular Formula: C12H7BrCl3NO3S2
Molecular Weight: 463.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CBr)N(c1ccc(Cl)cc1)S(=O)(=O)c1cc(Cl)sc1Cl
Standard InChI: InChI=1S/C12H7BrCl3NO3S2/c13-6-11(18)17(8-3-1-7(14)2-4-8)22(19,20)9-5-10(15)21-12(9)16/h1-5H,6H2
Standard InChI Key: KPXMJEJTYNUFHJ-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: 463.59 | Molecular Weight (Monoisotopic): 460.8116 | AlogP: 4.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -1.69 |
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):