ID: ALA4451406
Chembl Id: CHEMBL4451406
PubChem CID: 155521998
Max Phase: Preclinical
Molecular Formula: C17H24N4O5
Molecular Weight: 364.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)ccc1O
Standard InChI: InChI=1S/C17H24N4O5/c1-25-15-11-13(3-4-14(15)22)12-19-20-17(24)16(23)18-5-2-6-21-7-9-26-10-8-21/h3-4,11-12,22H,2,5-10H2,1H3,(H,18,23)(H,20,24)/b19-12+
Standard InChI Key: HMJKNARCMSZNNK-XDHOZWIPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 364.40 | Molecular Weight (Monoisotopic): 364.1747 | AlogP: -0.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.57 | CX Basic pKa: 7.04 | CX LogP: -0.12 | CX LogD: -0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.26 | Np Likeness Score: -1.40 |
| 1. Zhao ZX, Cheng LP, Li M, Pang W, Wu FH.. (2019) Discovery of novel acylhydrazone neuraminidase inhibitors., 173 [PMID:31022584] [10.1016/j.ejmech.2019.04.006] |
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