| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1611416
Max Phase: Preclinical
Molecular Formula: C12H10F3N3OS
Molecular Weight: 301.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCSc1nnc(O)n1-c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C12H10F3N3OS/c1-2-6-20-11-17-16-10(19)18(11)9-5-3-4-8(7-9)12(13,14)15/h2-5,7H,1,6H2,(H,16,19)
Standard InChI Key: UNXQDKGYQJSCLI-UHFFFAOYSA-N
Associated Targets(Human)
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
DNA polymerase iota 116820 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: 301.29 | Molecular Weight (Monoisotopic): 301.0497 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.14 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):