ID: ALA4175418
Chembl Id: CHEMBL4175418
PubChem CID: 145952171
Max Phase: Preclinical
Molecular Formula: C20H26N3NaO9
Molecular Weight: 453.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNC(=O)N[C@H]2C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)cc1.[Na+]
Standard InChI: InChI=1S/C20H27N3O9.Na/c1-10(25)22-16-13(7-15(19(28)29)32-18(16)17(27)14(26)9-24)23-20(30)21-8-11-3-5-12(31-2)6-4-11;/h3-7,13-14,16-18,24,26-27H,8-9H2,1-2H3,(H,22,25)(H,28,29)(H2,21,23,30);/q;+1/p-1/t13-,14+,16+,17+,18+;/m0./s1
Standard InChI Key: BMMDAYMXEHHXCA-QFPQGVIUSA-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: 453.45 | Molecular Weight (Monoisotopic): 453.1747 | AlogP: -1.55 | #Rotatable Bonds: 9 |
| 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: 3.30 | CX Basic pKa: ┄ | CX LogP: -2.52 | CX LogD: -5.95 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.23 | Np Likeness Score: 0.28 |
| 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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