ID: ALA511350
Chembl Id: CHEMBL511350
PubChem CID: 44588113
Max Phase: Preclinical
Molecular Formula: C15H17NO5S
Molecular Weight: 323.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1cc(O)cc(S(=O)(=O)c2ccc(C)cc2)n1
Standard InChI: InChI=1S/C15H17NO5S/c1-11-3-5-13(6-4-11)22(18,19)15-10-12(17)9-14(16-15)21-8-7-20-2/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
Standard InChI Key: LSCGDOBFMHTRRB-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: 323.37 | Molecular Weight (Monoisotopic): 323.0827 | AlogP: 1.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.04 | CX Basic pKa: ┄ | CX LogP: 2.90 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.08 |
| 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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