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ID: ALA1171972
Max Phase: Preclinical
Molecular Formula: C11H9Cl2NO2S2
Molecular Weight: 322.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
Standard InChI: InChI=1S/C11H9Cl2NO2S2/c1-7-2-4-8(5-3-7)14-18(15,16)9-6-10(12)17-11(9)13/h2-6,14H,1H3
Standard InChI Key: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 322.24 | Molecular Weight (Monoisotopic): 320.9452 | AlogP: 4.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.75 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.92 | Np Likeness Score: -2.20 |
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] |
