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ID: ALA1299287
Max Phase: Preclinical
Molecular Formula: C5H7N3O2S
Molecular Weight: 173.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1nnc(O)nc1O
Standard InChI: InChI=1S/C5H7N3O2S/c1-2-11-4-3(9)6-5(10)8-7-4/h2H2,1H3,(H2,6,8,9,10)
Standard InChI Key: NRJLCHRSAXHFQX-UHFFFAOYSA-N
Associated Targets(Human)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 173.20 | Molecular Weight (Monoisotopic): 173.0259 | AlogP: 0.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.63 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):