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ID: ALA4645097
Max Phase: Preclinical
Molecular Formula: C22H14Cl2N4O2
Molecular Weight: 437.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cn(Cc2ccc(Cl)cc2)c2c1C1(CC(=O)N2)C(=O)Nc2ccc(Cl)cc21
Standard InChI: InChI=1S/C22H14Cl2N4O2/c23-14-3-1-12(2-4-14)10-28-11-13(9-25)19-20(28)27-18(29)8-22(19)16-7-15(24)5-6-17(16)26-21(22)30/h1-7,11H,8,10H2,(H,26,30)(H,27,29)
Standard InChI Key: DQTMCAGTUYEJLW-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: 437.29 | Molecular Weight (Monoisotopic): 436.0494 | AlogP: 4.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -0.83 |
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):