ID: ALA3646777
Chembl Id: CHEMBL3646777
PubChem CID: 11710361
Max Phase: Preclinical
Molecular Formula: C20H18N2O3S
Molecular Weight: 366.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3ccncc3C)s2)c1
Standard InChI: InChI=1S/C20H18N2O3S/c1-12-4-5-14(20(24)25-3)10-15(12)17-6-7-18(26-17)19(23)22-16-8-9-21-11-13(16)2/h4-11H,1-3H3,(H,21,22,23)
Standard InChI Key: BAEBBDIFQSEKMY-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: 366.44 | Molecular Weight (Monoisotopic): 366.1038 | AlogP: 4.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.10 | CX LogP: 4.43 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.32 |
| 1. (2014) Thiophene compounds for inflammation and immune-related uses, |
Source(1):
