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SID24800931
ID: ALA1421945
Chembl Id: CHEMBL1421945
PubChem CID: 1147317
Max Phase: Preclinical
Molecular Formula: C18H15N3O3S
Molecular Weight: 353.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccnc1
Standard InChI: InChI=1S/C18H15N3O3S/c22-18(14-5-4-12-19-13-14)20-15-8-10-16(11-9-15)21-25(23,24)17-6-2-1-3-7-17/h1-13,21H,(H,20,22)
Standard InChI Key: BFUBIDBXYQISED-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: 353.40 | Molecular Weight (Monoisotopic): 353.0834 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.92 | CX Basic pKa: 3.51 | CX LogP: 2.34 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
