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ID: ALA4648032
Max Phase: Preclinical
Molecular Formula: C21H15ClN4O4
Molecular Weight: 422.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(C(=O)O)cc3)c2N1
Standard InChI: InChI=1S/C21H15ClN4O4/c22-13-5-6-16-14(7-13)21(20(30)24-16)8-17(27)25-18-15(21)9-23-26(18)10-11-1-3-12(4-2-11)19(28)29/h1-7,9H,8,10H2,(H,24,30)(H,25,27)(H,28,29)
Standard InChI Key: DOHBUQHEVWYOKI-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: 422.83 | Molecular Weight (Monoisotopic): 422.0782 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.32 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 1.60 | CX LogP: 2.39 | CX LogD: -0.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -0.89 |
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):