ID: ALA460397
Chembl Id: CHEMBL460397
PubChem CID: 44588112
Max Phase: Preclinical
Molecular Formula: C13H13NO3S
Molecular Weight: 263.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)c2cc(O)cc(C)n2)cc1
Standard InChI: InChI=1S/C13H13NO3S/c1-9-3-5-12(6-4-9)18(16,17)13-8-11(15)7-10(2)14-13/h3-8H,1-2H3,(H,14,15)
Standard InChI Key: VGJIALLPYQIQDL-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 263.32 | Molecular Weight (Monoisotopic): 263.0616 | AlogP: 2.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.25 | CX Basic pKa: ┄ | CX LogP: 2.65 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: -0.93 |
| 1. Hussain I, Yawer MA, Lalk M, Lindequist U, Villinger A, Fischer C, Langer P.. (2008) Hetero-Diels-Alder reaction of 1,3-bis(trimethylsilyloxy)-1,3-butadienes with arylsulfonylcyanides. Synthesis and antimicrobial activity of 4-hydroxy-2-(arylsulfonyl)pyridines., 16 (23): [PMID:18990580] [10.1016/j.bmc.2008.10.033] |
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