ID: ALA1552539
Chembl Id: CHEMBL1552539
PubChem CID: 16749983
Max Phase: Preclinical
Molecular Formula: C16H14N2O2S
Molecular Weight: 298.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C16H14N2O2S/c1-17(2)15(19)11-7-9-12(10-8-11)18-16(20)13-5-3-4-6-14(13)21-18/h3-10H,1-2H3
Standard InChI Key: ZRWXXJMBGSOSSR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 298.37 | Molecular Weight (Monoisotopic): 298.0776 | AlogP: 2.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -1.44 |
| 1. PubChem BioAssay data set, |
Source(1):
