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ID: ALA2093834
Max Phase: Preclinical
Molecular Formula: C15H9Cl3N2O2S
Molecular Weight: 387.68
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TDR82729
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc(Cl)c2sc(NC(=O)c3ccc(Cl)cc3Cl)nc12
Standard InChI: InChI=1S/C15H9Cl3N2O2S/c1-22-11-5-4-9(17)13-12(11)19-15(23-13)20-14(21)8-3-2-7(16)6-10(8)18/h2-6H,1H3,(H,19,20,21)
Standard InChI Key: ATUGBSDHQGELOJ-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: 387.68 | Molecular Weight (Monoisotopic): 385.9450 | AlogP: 5.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.61 | CX Basic pKa: | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -2.18 |
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] |
