ID: ALA4438764
Chembl Id: CHEMBL4438764
PubChem CID: 155513230
Max Phase: Preclinical
Molecular Formula: C26H37BrN6O3
Molecular Weight: 561.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C26H37BrN6O3/c1-6-20(7-2)36-22-13-18(12-21(28)24(22)29-16(3)34)25(35)30-26(4,5)23-15-33(32-31-23)14-17-8-10-19(27)11-9-17/h8-11,13,15,20-22,24H,6-7,12,14,28H2,1-5H3,(H,29,34)(H,30,35)/t21-,22+,24+/m0/s1
Standard InChI Key: BNLICTDYHDAMBF-WMTXJRDZSA-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: 561.53 | Molecular Weight (Monoisotopic): 560.2111 | AlogP: 3.18 | #Rotatable Bonds: 10 |
| 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: 13.20 | CX Basic pKa: 9.11 | CX LogP: 3.19 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -0.32 |
| 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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