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ID: ALA4643269
Max Phase: Preclinical
Molecular Formula: C20H13Cl3N4O2
Molecular Weight: 447.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2cn(Cc3ccc(Cl)c(Cl)c3)nc2N1
Standard InChI: InChI=1S/C20H13Cl3N4O2/c21-11-2-4-16-12(6-11)20(19(29)24-16)7-17(28)25-18-13(20)9-27(26-18)8-10-1-3-14(22)15(23)5-10/h1-6,9H,7-8H2,(H,24,29)(H,25,26,28)
Standard InChI Key: NJUQSLFZVGWISL-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
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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: 447.71 | Molecular Weight (Monoisotopic): 446.0104 | AlogP: 4.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 0.80 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.00 |
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):