ID: ALA4174507
Chembl Id: CHEMBL4174507
PubChem CID: 145951473
Max Phase: Preclinical
Molecular Formula: C17H20ClN2NaO9S
Molecular Weight: 464.88
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]1NS(=O)(=O)c1ccc(Cl)cc1.[Na+]
Standard InChI: InChI=1S/C17H21ClN2O9S.Na/c1-8(22)19-14-11(20-30(27,28)10-4-2-9(18)3-5-10)6-13(17(25)26)29-16(14)15(24)12(23)7-21;/h2-6,11-12,14-16,20-21,23-24H,7H2,1H3,(H,19,22)(H,25,26);/q;+1/p-1/t11-,12+,14+,15+,16+;/m0./s1
Standard InChI Key: JZWFOZSBZOAMKR-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: 464.88 | Molecular Weight (Monoisotopic): 464.0656 | AlogP: -1.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 182.49 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.83 | CX Basic pKa: ┄ | CX LogP: -1.76 | CX LogD: -5.26 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.27 | Np Likeness Score: 0.11 |
| 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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