ID: ALA4171975
Chembl Id: CHEMBL4171975
PubChem CID: 145950304
Max Phase: Preclinical
Molecular Formula: C19H24N3NaO9
Molecular Weight: 439.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1NC(=O)N[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O.[Na+]
Standard InChI: InChI=1S/C19H25N3O9.Na/c1-9(24)20-15-11(22-19(29)21-10-5-3-4-6-13(10)30-2)7-14(18(27)28)31-17(15)16(26)12(25)8-23;/h3-7,11-12,15-17,23,25-26H,8H2,1-2H3,(H,20,24)(H,27,28)(H2,21,22,29);/q;+1/p-1/t11-,12+,15+,16+,17+;/m0./s1
Standard InChI Key: KNQHJMIIABWXLH-OMHVMBKWSA-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: 439.42 | Molecular Weight (Monoisotopic): 439.1591 | AlogP: -1.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 186.68 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.08 | CX Basic pKa: ┄ | CX LogP: -2.23 | CX LogD: -5.69 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: 0.18 |
| 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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