ID: ALA3646775
Chembl Id: CHEMBL3646775
PubChem CID: 11545718
Max Phase: Preclinical
Molecular Formula: C18H12ClF3N2OS
Molecular Weight: 396.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnccc1NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)s1
Standard InChI: InChI=1S/C18H12ClF3N2OS/c1-10-9-23-7-6-14(10)24-17(25)16-5-4-15(26-16)12-8-11(18(20,21)22)2-3-13(12)19/h2-9H,1H3,(H,23,24,25)
Standard InChI Key: GZQRIUNYAKGDOX-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: 396.82 | Molecular Weight (Monoisotopic): 396.0311 | AlogP: 6.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 6.10 | CX LogP: 5.40 | CX LogD: 5.38 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.80 |
| 1. (2014) Thiophene compounds for inflammation and immune-related uses, |
Source(1):
