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SID26664071
ID: ALA1462650
Chembl Id: CHEMBL1462650
PubChem CID: 951453
Max Phase: Preclinical
Molecular Formula: C19H14N2O3S
Molecular Weight: 350.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C19H14N2O3S/c22-17(14-10-9-12-5-1-2-6-13(12)11-14)21-19(25)20-16-8-4-3-7-15(16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25)
Standard InChI Key: PZUXRAANMXMLMS-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: 350.40 | Molecular Weight (Monoisotopic): 350.0725 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.43 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.59 | CX Basic pKa: ┄ | CX LogP: 4.91 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
