ID: ALA5175448
Chembl Id: CHEMBL5175448
PubChem CID: 168275372
Max Phase: Preclinical
Molecular Formula: C19H16FN5O3
Molecular Weight: 381.37
Associated Items:
Canonical SMILES: COc1ccc(C(=O)c2cnc(/N=C(\N)Nc3ccc(F)cc3)nc2)c(O)c1
Standard InChI: InChI=1S/C19H16FN5O3/c1-28-14-6-7-15(16(26)8-14)17(27)11-9-22-19(23-10-11)25-18(21)24-13-4-2-12(20)3-5-13/h2-10,26H,1H3,(H3,21,22,23,24,25)
Standard InChI Key: KBTAZIULAJQVKG-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: | 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: 381.37 | Molecular Weight (Monoisotopic): 381.1237 | AlogP: 2.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.03 | CX Basic pKa: 4.85 | CX LogP: 3.31 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -0.84 |
| 1. Zhang Y, Liang X, Bao X, Xiao W, Chen G.. (2022) Toll-like receptor 4 (TLR4) inhibitors: Current research and prospective., 235 [PMID:35307617] [10.1016/j.ejmech.2022.114291] |
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