ID: ALA4460594
Chembl Id: CHEMBL4460594
PubChem CID: 155528049
Max Phase: Preclinical
Molecular Formula: C24H34N6O3S
Molecular Weight: 486.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CSc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C24H34N6O3S/c1-4-19(5-2)33-22-12-17(11-21(25)23(22)27-16(3)31)24(32)26-13-18-14-30(29-28-18)15-34-20-9-7-6-8-10-20/h6-10,12,14,19,21-23H,4-5,11,13,15,25H2,1-3H3,(H,26,32)(H,27,31)/t21-,22+,23+/m0/s1
Standard InChI Key: HVFWJISRUIKNFX-YTFSRNRJSA-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: 486.64 | Molecular Weight (Monoisotopic): 486.2413 | AlogP: 2.38 | #Rotatable Bonds: 11 |
| Polar Surface Area: 124.16 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.61 | CX Basic pKa: 9.11 | CX LogP: 1.77 | CX LogD: 0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -0.49 |
| 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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