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SID57259319
ID: ALA1363018
Chembl Id: CHEMBL1363018
PubChem CID: 4782682
Max Phase: Preclinical
Molecular Formula: C16H13NO6S
Molecular Weight: 347.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)c1ccc(S(=O)(=O)n2c(=O)oc3ccccc32)cc1
Standard InChI: InChI=1S/C16H13NO6S/c1-2-22-15(18)11-7-9-12(10-8-11)24(20,21)17-13-5-3-4-6-14(13)23-16(17)19/h3-10H,2H2,1H3
Standard InChI Key: VIIMTRMULUZMDC-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 347.35 | Molecular Weight (Monoisotopic): 347.0464 | AlogP: 2.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.04 |
References
| 1. PubChem BioAssay data set, |
