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ID: ALA2093825
Max Phase: Preclinical
Molecular Formula: C14H10ClN3O2S2
Molecular Weight: 351.84
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TDR82396
Synonyms from Alternative Forms(1):
Canonical SMILES: CSc1ccccc1-c1nnc(NC(=O)c2ccc(Cl)s2)o1
Standard InChI: InChI=1S/C14H10ClN3O2S2/c1-21-9-5-3-2-4-8(9)13-17-18-14(20-13)16-12(19)10-6-7-11(15)22-10/h2-7H,1H3,(H,16,18,19)
Standard InChI Key: UQMWVBNAOOCOIO-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: 351.84 | Molecular Weight (Monoisotopic): 350.9903 | AlogP: 4.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -2.46 |
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] |
