ID: ALA3646774
Chembl Id: CHEMBL3646774
PubChem CID: 11553502
Max Phase: Preclinical
Molecular Formula: C18H9ClF5NOS
Molecular Weight: 417.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1c(F)cccc1F)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)s1
Standard InChI: InChI=1S/C18H9ClF5NOS/c19-11-5-4-9(18(22,23)24)8-10(11)14-6-7-15(27-14)17(26)25-16-12(20)2-1-3-13(16)21/h1-8H,(H,25,26)
Standard InChI Key: ZYPDOLOIVUQBHA-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: 417.79 | Molecular Weight (Monoisotopic): 417.0014 | AlogP: 6.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.67 | CX Basic pKa: ┄ | CX LogP: 6.39 | CX LogD: 6.39 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.71 |
| 1. (2014) Thiophene compounds for inflammation and immune-related uses, |
Source(1):
