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ID: ALA1414376
Max Phase: Preclinical
Molecular Formula: C16H15F3N2O2S
Molecular Weight: 356.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(S)=Nc2ccc(OC(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C16H15F3N2O2S/c1-2-22-13-7-3-11(4-8-13)20-15(24)21-12-5-9-14(10-6-12)23-16(17,18)19/h3-10H,2H2,1H3,(H2,20,21,24)
Standard InChI Key: CPRXTXUPKNDIQQ-UHFFFAOYSA-N
Associated Targets(Human)
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 Activities
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Plasmodium falciparum 966862 Activities
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Beta-galactosidase 1278 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: 356.37 | Molecular Weight (Monoisotopic): 356.0806 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.85 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -0.70 | CX Basic pKa: 13.89 | CX LogP: 7.16 | CX LogD: 7.16 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):