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ID: ALA4639442
Max Phase: Preclinical
Molecular Formula: C22H17ClN4O4
Molecular Weight: 436.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(Cn2ncc3c2NC(=O)CC32C(=O)Nc3ccc(Cl)cc32)cc1
Standard InChI: InChI=1S/C22H17ClN4O4/c1-31-20(29)13-4-2-12(3-5-13)11-27-19-16(10-24-27)22(9-18(28)26-19)15-8-14(23)6-7-17(15)25-21(22)30/h2-8,10H,9,11H2,1H3,(H,25,30)(H,26,28)
Standard InChI Key: XCDWOFVULVFZIB-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 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
| 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
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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 |
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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: 436.86 | Molecular Weight (Monoisotopic): 436.0938 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.53 | CX Basic pKa: 1.60 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -0.93 |
References
| 1. Xu J, Xie X, Chen H, Zou J, Xue Y, Ye N, Shi PY, Zhou J.. (2020) Design, synthesis and biological evaluation of spiropyrazolopyridone derivatives as potent dengue virus inhibitors., 30 (11): [PMID:32247736] [10.1016/j.bmcl.2020.127162] |
Source
Source(1):