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ID: ALA1566888
Max Phase: Preclinical
Molecular Formula: C6H7NO3S
Molecular Weight: 173.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(S(=O)(=O)O)cc1
Standard InChI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Standard InChI Key: HVBSAKJJOYLTQU-UHFFFAOYSA-N
Associated Targets(Human)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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HCEC (18 Activities)
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NCI-H157 (619 Activities)
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NT5E Tchem 5'-nucleotidase (622 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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Associated Targets(non-human)
Nt5e 5'-nucleotidase (305 Activities)
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SARS-CoV-2 (38078 Activities)
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Molecule Features
| Natural Product: Yes | 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: 173.19 | Molecular Weight (Monoisotopic): 173.0147 | AlogP: 0.52 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.39 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -3.39 | CX Basic pKa: 2.92 | CX LogP: 0.10 | CX LogD: -2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.48 | Np Likeness Score: -0.50 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Iqbal J, Saeed A, Raza R, Matin A, Hameed A, Furtmann N, Lecka J, Sévigny J, Bajorath J.. (2013) Identification of sulfonic acids as efficient ecto-5'-nucleotidase inhibitors., 70 [PMID:24215819] [10.1016/j.ejmech.2013.10.053] |
| 4. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
| 5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
Source
Source(4):