ID: ALA4171759
Chembl Id: CHEMBL4171759
PubChem CID: 145950726
Max Phase: Preclinical
Molecular Formula: C18H20ClN2NaO8
Molecular Weight: 428.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=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/C18H21ClN2O8.Na/c1-8(23)20-14-11(21-17(26)9-2-4-10(19)5-3-9)6-13(18(27)28)29-16(14)15(25)12(24)7-22;/h2-6,11-12,14-16,22,24-25H,7H2,1H3,(H,20,23)(H,21,26)(H,27,28);/q;+1/p-1/t11-,12+,14+,15+,16+;/m0./s1
Standard InChI Key: RAIPBXDKDJQKOO-GNXQGIBLSA-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: 428.83 | Molecular Weight (Monoisotopic): 428.0986 | AlogP: -0.98 | #Rotatable Bonds: 7 |
| 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: 3.15 | CX Basic pKa: ┄ | CX LogP: -1.52 | CX LogD: -4.97 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: 0.39 |
| 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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