ID: ALA3646779
Chembl Id: CHEMBL3646779
PubChem CID: 58703396
Max Phase: Preclinical
Molecular Formula: C20H15F2NO3S
Molecular Weight: 387.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cccc3F)s2)c1
Standard InChI: InChI=1S/C20H15F2NO3S/c1-11-6-7-12(20(25)26-2)10-13(11)16-8-9-17(27-16)23-19(24)18-14(21)4-3-5-15(18)22/h3-10H,1-2H3,(H,23,24)
Standard InChI Key: GQZXIYHNNGWDGX-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: 387.41 | Molecular Weight (Monoisotopic): 387.0741 | AlogP: 5.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.80 | CX Basic pKa: ┄ | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.35 |
| 1. (2014) Thiophene compounds for inflammation and immune-related uses, |
Source(1):
