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ID: ALA4640773
Max Phase: Preclinical
Molecular Formula: C21H14ClN5O2
Molecular Weight: 403.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Cn2ncc3c2NC(=O)CC32C(=O)Nc3ccc(Cl)cc32)cc1
Standard InChI: InChI=1S/C21H14ClN5O2/c22-14-5-6-17-15(7-14)21(20(29)25-17)8-18(28)26-19-16(21)10-24-27(19)11-13-3-1-12(9-23)2-4-13/h1-7,10H,8,11H2,(H,25,29)(H,26,28)
Standard InChI Key: HHBTVJQEAYJGMC-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: 403.83 | Molecular Weight (Monoisotopic): 403.0836 | AlogP: 3.04 | #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: 12.53 | CX Basic pKa: 1.60 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.29 |
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):