ID: ALA3330708
Chembl Id: CHEMBL3330708
PubChem CID: 118713166
Max Phase: Preclinical
Molecular Formula: C13H19N4NaO7
Molecular Weight: 344.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(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/C13H20N4O7.Na/c1-5(2)12(21)15-9-6(16-17-14)3-8(13(22)23)24-11(9)10(20)7(19)4-18;/h3,5-7,9-11,18-20H,4H2,1-2H3,(H,15,21)(H,22,23);/q;+1/p-1/t6-,7+,9+,10+,11+;/m0./s1
Standard InChI Key: LTZBAOFHKUCRPH-WWIZLJSCSA-M
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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: 344.32 | Molecular Weight (Monoisotopic): 344.1332 | AlogP: -1.11 | #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: 3.27 | CX Basic pKa: ┄ | CX LogP: -1.62 | CX LogD: -5.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.22 | Np Likeness Score: 1.14 |
| 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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