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ID: ALA2093701
Max Phase: Preclinical
Molecular Formula: C13H13ClN2OS2
Molecular Weight: 312.85
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TDR81206
Synonyms from Alternative Forms(1):
Canonical SMILES: CSCc1csc(NC(=O)Cc2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C13H13ClN2OS2/c1-18-7-11-8-19-13(15-11)16-12(17)6-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,16,17)
Standard InChI Key: BXGVETNMSAZNDE-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: 312.85 | Molecular Weight (Monoisotopic): 312.0158 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: -2.67 |
References
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
