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ID: ALA1589959
Max Phase: Preclinical
Molecular Formula: C19H16N2O4S
Molecular Weight: 368.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(-c2ccc(C(=O)Nc3nc(C)c(C(C)=O)s3)o2)cc1
Standard InChI: InChI=1S/C19H16N2O4S/c1-10-17(12(3)23)26-19(20-10)21-18(24)16-9-8-15(25-16)14-6-4-13(5-7-14)11(2)22/h4-9H,1-3H3,(H,20,21,24)
Standard InChI Key: NKVDTFBALLSIHU-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: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.89 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
