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ID: ALA4074725
Max Phase: Preclinical
Molecular Formula: C25H30N2O2S
Molecular Weight: 422.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2csc(NC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc1
Standard InChI: InChI=1S/C25H30N2O2S/c1-24(2,3)18-12-17(13-19(14-18)25(4,5)6)22(28)27-23-26-21(15-30-23)16-8-10-20(29-7)11-9-16/h8-15H,1-7H3,(H,26,27,28)
Standard InChI Key: UMJUVKKRAXXMQT-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 |
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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: 422.59 | Molecular Weight (Monoisotopic): 422.2028 | AlogP: 6.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.85 | CX Basic pKa: | CX LogP: 7.37 | CX LogD: 7.37 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.50 |
References
| 1. Kounde CS, Yeo HQ, Wang QY, Wan KF, Dong H, Karuna R, Dix I, Wagner T, Zou B, Simon O, Bonamy GMC, Yeung BKS, Yokokawa F.. (2017) Discovery of 2-oxopiperazine dengue inhibitors by scaffold morphing of a phenotypic high-throughput screening hit., 27 (6): [PMID:28216045] [10.1016/j.bmcl.2017.02.005] |
| 2. 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):