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ID: ALA4642472
Max Phase: Preclinical
Molecular Formula: C21H13Cl2N5O2
Molecular Weight: 438.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1C(=O)Nc2c(cnn2Cc2ccc(Cl)cc2)C12C(=O)Nc1ccc(Cl)cc12
Standard InChI: InChI=1S/C21H13Cl2N5O2/c22-12-3-1-11(2-4-12)10-28-18-16(9-25-28)21(15(8-24)19(29)27-18)14-7-13(23)5-6-17(14)26-20(21)30/h1-7,9,15H,10H2,(H,26,30)(H,27,29)
Standard InChI Key: BZROWIMDPYDUPT-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: 438.27 | Molecular Weight (Monoisotopic): 437.0446 | AlogP: 3.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.09 | CX Basic pKa: 1.58 | CX LogP: 3.13 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.07 |
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):