ID: ALA5290739
Chembl Id: CHEMBL5290739
Max Phase: Preclinical
Molecular Formula: C25H26IN5O2
Molecular Weight: 555.42
Associated Items:
Canonical SMILES: O=C(NCCn1cnc2cc(-c3noc(CCC4CCCC4)n3)ccc21)c1cccc(I)c1
Standard InChI: InChI=1S/C25H26IN5O2/c26-20-7-3-6-19(14-20)25(32)27-12-13-31-16-28-21-15-18(9-10-22(21)31)24-29-23(33-30-24)11-8-17-4-1-2-5-17/h3,6-7,9-10,14-17H,1-2,4-5,8,11-13H2,(H,27,32)
Standard InChI Key: PYQXEUWJAMWOER-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: 555.42 | Molecular Weight (Monoisotopic): 555.1131 | AlogP: 5.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.30 | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -2.08 |
| 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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