ID: ALA3330707
Chembl Id: CHEMBL3330707
PubChem CID: 118713165
Max Phase: Preclinical
Molecular Formula: C12H19N4NaO7
Molecular Weight: 332.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=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/C12H20N4O7.Na/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);/q;+1/p-1/t5-,6+,8+,9+,10+;/m0./s1
Standard InChI Key: MOHYGJPDTFGLMY-VCFRRRQNSA-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: 332.31 | Molecular Weight (Monoisotopic): 332.1332 | AlogP: -3.58 | #Rotatable Bonds: 6 |
| 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: 3.49 | CX Basic pKa: 11.64 | CX LogP: -5.77 | CX LogD: -5.77 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.18 | Np Likeness Score: 1.20 |
| 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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