ID: ALA5208041
Chembl Id: CHEMBL5208041
PubChem CID: 168297258
Max Phase: Preclinical
Molecular Formula: C18H13ClFN5O2
Molecular Weight: 385.79
Associated Items:
Canonical SMILES: N/C(=N\c1ncc(C(=O)c2cc(Cl)ccc2O)cn1)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C18H13ClFN5O2/c19-11-1-6-15(26)14(7-11)16(27)10-8-22-18(23-9-10)25-17(21)24-13-4-2-12(20)3-5-13/h1-9,26H,(H3,21,22,23,24,25)
Standard InChI Key: GCSNGZIIPWPARP-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: 385.79 | Molecular Weight (Monoisotopic): 385.0742 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.58 | CX Basic pKa: 4.72 | CX LogP: 3.97 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: -1.18 |
| 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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