ID: ALA3330845
Chembl Id: CHEMBL3330845
PubChem CID: 118713241
Max Phase: Preclinical
Molecular Formula: C14H19N4NaO7
Molecular Weight: 356.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [N-]=[N+]=N[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C1CCC1.[Na+]
Standard InChI: InChI=1S/C14H20N4O7.Na/c15-18-17-7-4-9(14(23)24)25-12(11(21)8(20)5-19)10(7)16-13(22)6-2-1-3-6;/h4,6-8,10-12,19-21H,1-3,5H2,(H,16,22)(H,23,24);/q;+1/p-1/t7-,8+,10+,11+,12+;/m0./s1
Standard InChI Key: KZPYWXFWSJKBQF-VTSRNBTQSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 356.34 | Molecular Weight (Monoisotopic): 356.1332 | AlogP: -0.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 185.08 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.15 | CX Basic pKa: ┄ | CX LogP: -1.64 | CX LogD: -5.21 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.22 | Np Likeness Score: 0.78 |
| 1. El-Deeb IM, Guillon P, Winger M, Eveno T, Haselhorst T, Dyason JC, von Itzstein M.. (2014) Exploring human parainfluenza virus type-1 hemagglutinin-neuraminidase as a target for inhibitor discovery., 57 (18): [PMID:25198831] [10.1021/jm500759v] |
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