| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4440558
Max Phase: Preclinical
Molecular Formula: C22H31N5O8
Molecular Weight: 493.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)cc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
Standard InChI: InChI=1S/C22H31N5O8/c1-11(2)19(29)32-10-22(25-26-24)17(34-21(31)13(5)6)16(33-20(30)12(3)4)18(35-22)27-8-7-14(23)9-15(27)28/h7-9,11-13,16-18H,10,23H2,1-6H3/t16-,17+,18-,22-/m1/s1
Standard InChI Key: JBVKLTYASMJHTL-WYADAEROSA-N
Associated Targets(non-human)
dengue virus type 1 258 Activities
dengue virus type 2 2400 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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dengue virus type 3 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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dengue virus type 4 242 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 493.52 | Molecular Weight (Monoisotopic): 493.2173 | AlogP: 2.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 184.91 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 2.99 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.18 | Np Likeness Score: 0.87 |
References
| 1. Behnam MA, Nitsche C, Boldescu V, Klein CD.. (2016) The Medicinal Chemistry of Dengue Virus., 59 (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653] |
Source
Source(1):