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ID: ALA1606874
Max Phase: Preclinical
Molecular Formula: C12H9N3O3S
Molecular Weight: 275.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(-c2ccco2)nn1C(=O)c1ccco1
Standard InChI: InChI=1S/C12H9N3O3S/c1-19-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-18-9/h2-7H,1H3
Standard InChI Key: REZYNFOIWKOLBD-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1s 188 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Thrombin 11687 Activities
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DNA polymerase beta 23632 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Coagulation factor XII 1450 Activities
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Chromobox protein homolog 1 92434 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 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: 275.29 | Molecular Weight (Monoisotopic): 275.0365 | AlogP: 2.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):