ID: ALA4460766
Chembl Id: CHEMBL4460766
PubChem CID: 155527747
Max Phase: Preclinical
Molecular Formula: C23H38N6O3
Molecular Weight: 446.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(C3CCCCC3)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C23H38N6O3/c1-4-19(5-2)32-21-12-16(11-20(24)22(21)26-15(3)30)23(31)25-13-17-14-29(28-27-17)18-9-7-6-8-10-18/h12,14,18-22H,4-11,13,24H2,1-3H3,(H,25,31)(H,26,30)/t20-,21+,22+/m0/s1
Standard InChI Key: DJAXCSHZWLZUTK-BHDDXSALSA-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: 446.60 | Molecular Weight (Monoisotopic): 446.3005 | AlogP: 2.14 | #Rotatable Bonds: 9 |
| 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: 1.50 | CX LogD: -0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.34 |
| 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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