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ID: ALA4642971
Max Phase: Preclinical
Molecular Formula: C22H16Cl2N4O3
Molecular Weight: 455.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)C1C(=O)Nc2c(cnn2Cc2ccc(Cl)cc2)C12C(=O)Nc1ccc(Cl)cc12
Standard InChI: InChI=1S/C22H16Cl2N4O3/c1-11(29)18-20(30)27-19-16(9-25-28(19)10-12-2-4-13(23)5-3-12)22(18)15-8-14(24)6-7-17(15)26-21(22)31/h2-9,18H,10H2,1H3,(H,26,31)(H,27,30)
Standard InChI Key: CRIMQZLYYIGWKU-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: 455.30 | Molecular Weight (Monoisotopic): 454.0599 | AlogP: 3.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.37 | CX Basic pKa: 1.59 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -0.69 |
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):