ID: ALA4544808
Chembl Id: CHEMBL4544808
PubChem CID: 155552863
Max Phase: Preclinical
Molecular Formula: C26H37N7O5
Molecular Weight: 527.63
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C26H37N7O5/c1-6-20(7-2)38-22-13-18(12-21(27)24(22)28-16(3)34)25(35)29-26(4,5)23-15-32(31-30-23)14-17-8-10-19(11-9-17)33(36)37/h8-11,13,15,20-22,24H,6-7,12,14,27H2,1-5H3,(H,28,34)(H,29,35)/t21-,22+,24+/m0/s1
Standard InChI Key: QYMVVFLAOMPTOF-WMTXJRDZSA-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: 527.63 | Molecular Weight (Monoisotopic): 527.2856 | AlogP: 2.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 167.30 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 9.11 | CX LogP: 2.36 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.30 | 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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