ID: ALA3330847
Chembl Id: CHEMBL3330847
PubChem CID: 118713243
Max Phase: Preclinical
Molecular Formula: C14H19N4NaO7
Molecular Weight: 356.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C(\C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
Standard InChI: InChI=1S/C14H20N4O7.Na/c1-3-6(2)13(22)16-10-7(17-18-15)4-9(14(23)24)25-12(10)11(21)8(20)5-19;/h3-4,7-8,10-12,19-21H,5H2,1-2H3,(H,16,22)(H,23,24);/q;+1/p-1/b6-3+;/t7-,8+,10+,11+,12+;/m0./s1
Standard InChI Key: VVXARWGOKNNCMC-LMBZMYCMSA-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 |
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| Molecular Weight: 356.34 | Molecular Weight (Monoisotopic): 356.1332 | AlogP: -0.80 | #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: 3.16 | CX Basic pKa: ┄ | CX LogP: -1.33 | CX LogD: -4.89 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.17 | Np Likeness Score: 1.65 |
| 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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