ID: ALA5267708
Chembl Id: CHEMBL5267708
Max Phase: Preclinical
Molecular Formula: C26H26F3N5O2
Molecular Weight: 497.52
Associated Items:
Canonical SMILES: O=C(NCCn1cnc2cc(-c3noc(CCC4CCCC4)n3)ccc21)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C26H26F3N5O2/c27-26(28,29)20-9-6-18(7-10-20)25(35)30-13-14-34-16-31-21-15-19(8-11-22(21)34)24-32-23(36-33-24)12-5-17-3-1-2-4-17/h6-11,15-17H,1-5,12-14H2,(H,30,35)
Standard InChI Key: OCKGQBGMPNVZGL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 497.52 | Molecular Weight (Monoisotopic): 497.2039 | AlogP: 5.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.30 | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -1.88 |
| 1. Qiu J, Zou Y, Li S, Yang L, Qiu Z, Kong F, Gu X.. (2022) Discovery of benzimidazole substituted 1, 2, 4-oxadiazole compounds as novel anti-HBV agents with TLR8-agonistic activities., 244 [PMID:36228413] [10.1016/j.ejmech.2022.114833] |
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