ID: ALA4462358
Chembl Id: CHEMBL4462358
PubChem CID: 155529265
Max Phase: Preclinical
Molecular Formula: C25H36N6O3
Molecular Weight: 468.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(C)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C25H36N6O3/c1-5-21(6-2)34-23-12-19(11-22(26)24(23)28-17(4)32)25(33)27-13-20-15-31(30-29-20)14-18-9-7-16(3)8-10-18/h7-10,12,15,21-24H,5-6,11,13-14,26H2,1-4H3,(H,27,33)(H,28,32)/t22-,23+,24+/m0/s1
Standard InChI Key: DIORHFJJXLEXNB-RBZQAINGSA-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: 468.60 | Molecular Weight (Monoisotopic): 468.2849 | AlogP: 1.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 124.16 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.60 | CX Basic pKa: 9.11 | CX LogP: 1.93 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -0.56 |
| 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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