ID: ALA4572456
Chembl Id: CHEMBL4572456
PubChem CID: 155564433
Max Phase: Preclinical
Molecular Formula: C25H35BrN6O3
Molecular Weight: 547.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C25H35BrN6O3/c1-4-21(5-2)35-23-13-18(12-22(27)24(23)29-16(3)33)25(34)28-11-10-20-15-32(31-30-20)14-17-6-8-19(26)9-7-17/h6-9,13,15,21-24H,4-5,10-12,14,27H2,1-3H3,(H,28,34)(H,29,33)/t22-,23+,24+/m0/s1
Standard InChI Key: WMALGIQQQRPMBN-RBZQAINGSA-N
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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: 547.50 | Molecular Weight (Monoisotopic): 546.1954 | AlogP: 2.48 | #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: 13.77 | CX Basic pKa: 9.11 | CX LogP: 2.43 | CX LogD: 0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.48 |
| 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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