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ID: ALA1589397
Max Phase: Preclinical
Molecular Formula: C7H6F3NOS
Molecular Weight: 209.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc([S+]([O-])C(F)(F)F)cc1
Standard InChI: InChI=1S/C7H6F3NOS/c8-7(9,10)13(12)6-3-1-5(11)2-4-6/h1-4H,11H2
Standard InChI Key: KVWKPVIFLYKWDP-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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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 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: 209.19 | Molecular Weight (Monoisotopic): 209.0122 | AlogP: 1.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.08 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.18 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.57 | Np Likeness Score: -0.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):