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ID: ALA1583741
Max Phase: Preclinical
Molecular Formula: C19H16N2O4S
Molecular Weight: 368.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
Standard InChI: InChI=1S/C19H16N2O4S/c1-21-14-5-3-2-4-13(14)17(9-19(21)23)26-10-18(22)20-12-6-7-15-16(8-12)25-11-24-15/h2-9H,10-11H2,1H3,(H,20,22)
Standard InChI Key: RCMVJKLFDZQVCM-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 |
|---|
Properties
| Molecular Weight: 368.41 | Molecular Weight (Monoisotopic): 368.0831 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
