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ID: ALA2093738
Max Phase: Preclinical
Molecular Formula: C14H13N3S2
Molecular Weight: 287.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TDR81261
Synonyms from Alternative Forms(1):
Canonical SMILES: CCSc1nnc(-c2ccccc2)c2sc(C)nc12
Standard InChI: InChI=1S/C14H13N3S2/c1-3-18-14-12-13(19-9(2)15-12)11(16-17-14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
Standard InChI Key: RPMIVFQALNAEAK-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: 287.41 | Molecular Weight (Monoisotopic): 287.0551 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.07 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -2.03 |
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] |
