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ID: ALA1334239
Max Phase: Preclinical
Molecular Formula: C12H12ClN3OS
Molecular Weight: 281.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1cccc(NC(=O)c2c(Cl)cnn2C)c1
Standard InChI: InChI=1S/C12H12ClN3OS/c1-16-11(10(13)7-14-16)12(17)15-8-4-3-5-9(6-8)18-2/h3-7H,1-2H3,(H,15,17)
Standard InChI Key: ODJLSCFRUNIAJB-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 (82097 Activities)
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
stx1 Shiga toxin (517 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 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
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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: 281.77 | Molecular Weight (Monoisotopic): 281.0390 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.15 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -2.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):