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ID: ALA3209572
Max Phase: Preclinical
Molecular Formula: C14H16N2O3S
Molecular Weight: 292.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccco1
Standard InChI: InChI=1S/C14H16N2O3S/c1-3-13(14-5-4-10-19-14)15-16-20(17,18)12-8-6-11(2)7-9-12/h4-10,16H,3H2,1-2H3/b15-13+
Standard InChI Key: IDUWCPHWEDUQQE-FYWRMAATSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 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: 292.36 | Molecular Weight (Monoisotopic): 292.0882 | AlogP: 2.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):