ID: ALA3646780
Chembl Id: CHEMBL3646780
PubChem CID: 11639836
Max Phase: Preclinical
Molecular Formula: C21H14F2N2O2S
Molecular Weight: 396.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2ncco2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1
Standard InChI: InChI=1S/C21H14F2N2O2S/c1-12-5-6-13(21-24-9-10-27-21)11-14(12)17-7-8-18(28-17)25-20(26)19-15(22)3-2-4-16(19)23/h2-11H,1H3,(H,25,26)
Standard InChI Key: RMTLHQQETULZDK-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: 396.42 | Molecular Weight (Monoisotopic): 396.0744 | AlogP: 5.91 | #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: 0.57 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.33 |
| 1. (2014) Thiophene compounds for inflammation and immune-related uses, |
Source(1):
