ID: ALA3330848
Chembl Id: CHEMBL3330848
PubChem CID: 118713245
Max Phase: Preclinical
Molecular Formula: C12H17N4NaO8
Molecular Weight: 346.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(O)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/C12H18N4O8.Na/c1-4(18)11(21)14-8-5(15-16-13)2-7(12(22)23)24-10(8)9(20)6(19)3-17;/h2,4-6,8-10,17-20H,3H2,1H3,(H,14,21)(H,22,23);/q;+1/p-1/t4?,5-,6+,8+,9+,10+;/m0./s1
Standard InChI Key: YPUPGKLYCBOXME-KKDJGGROSA-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: 346.30 | Molecular Weight (Monoisotopic): 346.1125 | AlogP: -2.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 205.31 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -10.31 | CX Basic pKa: ┄ | CX LogP: -3.12 | CX LogD: -6.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.17 | Np Likeness Score: 1.13 |
| 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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