ID: ALA5179453
Chembl Id: CHEMBL5179453
PubChem CID: 168271256
Max Phase: Preclinical
Molecular Formula: C19H17N5O3
Molecular Weight: 363.38
Associated Items:
Canonical SMILES: COc1ccc(N/C(N)=N/c2ncc(C(=O)c3ccccc3O)cn2)cc1
Standard InChI: InChI=1S/C19H17N5O3/c1-27-14-8-6-13(7-9-14)23-18(20)24-19-21-10-12(11-22-19)17(26)15-4-2-3-5-16(15)25/h2-11,25H,1H3,(H3,20,21,22,23,24)
Standard InChI Key: CTYWJEGNZBNUDY-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: 363.38 | Molecular Weight (Monoisotopic): 363.1331 | AlogP: 2.48 | #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: 7.12 | CX Basic pKa: 5.19 | CX LogP: 3.09 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: -0.66 |
| 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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