ID: ALA3330843
Chembl Id: CHEMBL3330843
PubChem CID: 118713238
Max Phase: Preclinical
Molecular Formula: C14H23N4NaO7
Molecular Weight: 360.37
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]1NC(=N)N.[Na+]
Standard InChI: InChI=1S/C14H24N4O7.Na/c1-5(2)12(22)18-9-6(17-14(15)16)3-8(13(23)24)25-11(9)10(21)7(20)4-19;/h3,5-7,9-11,19-21H,4H2,1-2H3,(H,18,22)(H,23,24)(H4,15,16,17);/q;+1/p-1/t6-,7+,9+,10+,11+;/m0./s1
Standard InChI Key: VOUGLQHOYJXIGV-WWIZLJSCSA-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: 360.37 | Molecular Weight (Monoisotopic): 360.1645 | AlogP: -2.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 198.22 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 11.62 | CX LogP: -4.53 | CX LogD: -4.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.17 | Np Likeness Score: 1.07 |
| 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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