| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1789789
Max Phase: Preclinical
Molecular Formula: C28H38N6
Molecular Weight: 458.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NCCCN(C)C)c2ccc3c(ccc4c(NCCCN(C)C)cc(C)nc43)c2n1
Standard InChI: InChI=1S/C28H38N6/c1-19-17-25(29-13-7-15-33(3)4)23-11-10-22-21(27(23)31-19)9-12-24-26(18-20(2)32-28(22)24)30-14-8-16-34(5)6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,31)(H,30,32)
Standard InChI Key: WJUPENLNVUCETH-UHFFFAOYSA-N
Associated Targets(non-human)
dengue virus type 1 258 Activities
dengue virus type 2 2400 Activities
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dengue virus type 3 207 Activities
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dengue virus type 4 242 Activities
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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 |
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Properties
| Molecular Weight: 458.65 | Molecular Weight (Monoisotopic): 458.3158 | AlogP: 5.28 | #Rotatable Bonds: 10 |
| Polar Surface Area: 56.32 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 2.64 | CX LogD: -1.46 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.70 |
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):