ID: ALA4457412
Chembl Id: CHEMBL4457412
PubChem CID: 155525617
Max Phase: Preclinical
Molecular Formula: C30H38N6O3
Molecular Weight: 530.67
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(-c4ccccc4)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C30H38N6O3/c1-4-26(5-2)39-28-16-24(15-27(31)29(28)33-20(3)37)30(38)32-17-25-19-36(35-34-25)18-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h6-14,16,19,26-29H,4-5,15,17-18,31H2,1-3H3,(H,32,38)(H,33,37)/t27-,28+,29+/m0/s1
Standard InChI Key: OZLQSYFSYLVMDR-ZGIBFIJWSA-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 |
|---|
| Molecular Weight: 530.67 | Molecular Weight (Monoisotopic): 530.3005 | AlogP: 3.35 | #Rotatable Bonds: 11 |
| 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: 3.07 | CX LogD: 1.37 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.35 | Np Likeness Score: -0.47 |
| 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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