| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3184181
Max Phase: Preclinical
Molecular Formula: C19H19N3O2S
Molecular Weight: 353.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)C2CCN(c3ncnc4sccc34)CC2)cc1
Standard InChI: InChI=1S/C19H19N3O2S/c1-24-15-4-2-13(3-5-15)17(23)14-6-9-22(10-7-14)18-16-8-11-25-19(16)21-12-20-18/h2-5,8,11-12,14H,6-7,9-10H2,1H3
Standard InChI Key: KJMXEUCARPOYRU-UHFFFAOYSA-N
Associated Targets(Human)
COUP transcription factor 2 234 Activities
Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 353.45 | Molecular Weight (Monoisotopic): 353.1198 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.95 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):