ID: ALA4169804
Chembl Id: CHEMBL4169804
PubChem CID: 145955801
Max Phase: Preclinical
Molecular Formula: C20H24ClN2NaO8
Molecular Weight: 456.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(=O)c1ccc(Cl)cc1.[Na+]
Standard InChI: InChI=1S/C20H25ClN2O8.Na/c1-9(2)18(27)23-15-12(22-19(28)10-3-5-11(21)6-4-10)7-14(20(29)30)31-17(15)16(26)13(25)8-24;/h3-7,9,12-13,15-17,24-26H,8H2,1-2H3,(H,22,28)(H,23,27)(H,29,30);/q;+1/p-1/t12-,13+,15+,16+,17+;/m0./s1
Standard InChI Key: WITUQVJLNLKRRC-DQGWMRGOSA-M
| 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: Small molecule | 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: 456.88 | Molecular Weight (Monoisotopic): 456.1299 | AlogP: -0.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 165.42 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.26 | CX Basic pKa: ┄ | CX LogP: -0.27 | CX LogD: -3.71 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: 0.34 |
| 1. El-Deeb IM, Guillon P, Dirr L, von Itzstein M.. (2017) Exploring inhibitor structural features required to engage the 216-loop of human parainfluenza virus type-3 hemagglutinin-neuraminidase., 8 (1): [PMID:30108698] [10.1039/C6MD00519E] |
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