| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3187672
Max Phase: Preclinical
Molecular Formula: C13H11Cl2N3OS
Molecular Weight: 328.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1cc(Cl)ccc1Cl)N/N=C/c1ccc[nH]1
Standard InChI: InChI=1S/C13H11Cl2N3OS/c14-9-3-4-11(15)12(6-9)20-8-13(19)18-17-7-10-2-1-5-16-10/h1-7,16H,8H2,(H,18,19)/b17-7+
Standard InChI Key: LLSPTDJPYBSWPW-REZTVBANSA-N
Associated Targets(Human)
COUP transcription factor 2 234 Activities
Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 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: 328.22 | Molecular Weight (Monoisotopic): 327.0000 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 0.65 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: -2.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):