| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3542231
Max Phase: Preclinical
Molecular Formula: C48H74O14
Molecular Weight: 875.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](OC)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
Standard InChI: InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)60-39-22-37(44(54-10)31(8)57-39)59-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
Standard InChI Key: RJRJPWBMUVAWPI-XPNPUAGNSA-N
Associated Targets(non-human)
West Nile virus 623 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 1 258 Activities
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dengue virus type 3 207 Activities
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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: Small molecule | 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: 875.11 | Molecular Weight (Monoisotopic): 874.5079 | AlogP: 5.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 170.06 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.47 | CX Basic pKa: | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 0 | Heavy Atoms: 62 | QED Weighted: 0.20 | Np Likeness Score: 2.51 |
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):