ID: ALA4161380
Chembl Id: CHEMBL4161380
PubChem CID: 145957947
Max Phase: Preclinical
Molecular Formula: C18H21ClN3NaO8
Molecular Weight: 443.84
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)Nc1ccccc1Cl.[Na+]
Standard InChI: InChI=1S/C18H22ClN3O8.Na/c1-8(24)20-14-11(22-18(29)21-10-5-3-2-4-9(10)19)6-13(17(27)28)30-16(14)15(26)12(25)7-23;/h2-6,11-12,14-16,23,25-26H,7H2,1H3,(H,20,24)(H,27,28)(H2,21,22,29);/q;+1/p-1/t11-,12+,14+,15+,16+;/m0./s1
Standard InChI Key: KVEPIJXZDJWWAO-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: 443.84 | Molecular Weight (Monoisotopic): 443.1095 | AlogP: -0.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 177.45 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.29 | CX Basic pKa: ┄ | CX LogP: -1.46 | CX LogD: -4.89 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 0.00 |
| 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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