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ID: ALA4078951
Max Phase: Preclinical
Molecular Formula: C24H20N4O2S
Molecular Weight: 428.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccnc1)C1CN(c2ccccc2)CC(=O)N1c1ccc2ccsc2c1
Standard InChI: InChI=1S/C24H20N4O2S/c29-23-16-27(19-6-2-1-3-7-19)15-21(24(30)26-18-5-4-11-25-14-18)28(23)20-9-8-17-10-12-31-22(17)13-20/h1-14,21H,15-16H2,(H,26,30)
Standard InChI Key: QDJYDJPZYRSAOC-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
dengue virus type 1 258 Activities
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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: 428.52 | Molecular Weight (Monoisotopic): 428.1307 | AlogP: 4.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: 4.38 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.67 |
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] |
Source
Source(1):