ID: ALA4173639
Chembl Id: CHEMBL4173639
PubChem CID: 145951644
Max Phase: Preclinical
Molecular Formula: C19H23N2NaO9
Molecular Weight: 424.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=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/C19H24N2O9.Na/c1-9(23)20-15-12(21-18(26)10-3-5-11(29-2)6-4-10)7-14(19(27)28)30-17(15)16(25)13(24)8-22;/h3-7,12-13,15-17,22,24-25H,8H2,1-2H3,(H,20,23)(H,21,26)(H,27,28);/q;+1/p-1/t12-,13+,15+,16+,17+;/m0./s1
Standard InChI Key: MJPNMWQPYHSCSR-DQGWMRGOSA-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: 424.41 | Molecular Weight (Monoisotopic): 424.1482 | AlogP: -1.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 174.65 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.15 | CX Basic pKa: ┄ | CX LogP: -2.28 | CX LogD: -5.73 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 0.55 |
| 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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