ID: ALA3646782
Chembl Id: CHEMBL3646782
PubChem CID: 58703376
Max Phase: Preclinical
Molecular Formula: C20H12F2N2O2S
Molecular Weight: 382.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(-c2cccc(-c3cnco3)c2)s1)c1c(F)cccc1F
Standard InChI: InChI=1S/C20H12F2N2O2S/c21-14-5-2-6-15(22)19(14)20(25)24-18-8-7-17(27-18)13-4-1-3-12(9-13)16-10-23-11-26-16/h1-11H,(H,24,25)
Standard InChI Key: UFQUDEDAOLWTRO-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: 382.39 | Molecular Weight (Monoisotopic): 382.0588 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.13 | 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: 0.77 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.53 |
| 1. (2014) Thiophene compounds for inflammation and immune-related uses, |
Source(1):
