ID: ALA4455147
Chembl Id: CHEMBL4455147
PubChem CID: 155524680
Max Phase: Preclinical
Molecular Formula: C28H36N6O3
Molecular Weight: 504.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc4ccccc4c3)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C28H36N6O3/c1-4-24(5-2)37-26-14-22(13-25(29)27(26)31-18(3)35)28(36)30-15-23-17-34(33-32-23)16-19-10-11-20-8-6-7-9-21(20)12-19/h6-12,14,17,24-27H,4-5,13,15-16,29H2,1-3H3,(H,30,36)(H,31,35)/t25-,26+,27+/m0/s1
Standard InChI Key: ZDMFXOVLXSQBHK-OYUWMTPXSA-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: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 504.64 | Molecular Weight (Monoisotopic): 504.2849 | AlogP: 2.83 | #Rotatable Bonds: 10 |
| Polar Surface Area: 124.16 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 9.11 | CX LogP: 2.41 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -0.50 |
| 1. Ju H, Xiu S, Ding X, Shang M, Jia R, Huang B, Zhan P, Liu X.. (2020) Discovery of novel 1,2,3-triazole oseltamivir derivatives as potent influenza neuraminidase inhibitors targeting the 430-cavity., 187 [PMID:31835169] [10.1016/j.ejmech.2019.111940] |
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