ID: ALA5273831
Chembl Id: CHEMBL5273831
Max Phase: Preclinical
Molecular Formula: C26H29N5O3
Molecular Weight: 459.55
Associated Items:
Canonical SMILES: COc1cccc(C(=O)NCCn2cnc3cc(-c4noc(CCC5CCCC5)n4)ccc32)c1
Standard InChI: InChI=1S/C26H29N5O3/c1-33-21-8-4-7-20(15-21)26(32)27-13-14-31-17-28-22-16-19(10-11-23(22)31)25-29-24(34-30-25)12-9-18-5-2-3-6-18/h4,7-8,10-11,15-18H,2-3,5-6,9,12-14H2,1H3,(H,27,32)
Standard InChI Key: AYRIABQRHUPXHK-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: 459.55 | Molecular Weight (Monoisotopic): 459.2270 | AlogP: 4.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.07 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.30 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.85 |
| 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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