| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4637828
Max Phase: Preclinical
Molecular Formula: C20H14ClFN4O2
Molecular Weight: 396.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(F)cc3)c2N1
Standard InChI: InChI=1S/C20H14ClFN4O2/c21-12-3-6-16-14(7-12)20(19(28)24-16)8-17(27)25-18-15(20)9-23-26(18)10-11-1-4-13(22)5-2-11/h1-7,9H,8,10H2,(H,24,28)(H,25,27)
Standard InChI Key: KFEMJVNVJVBJHN-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 Activities
Associated Targets(non-human)
dengue virus type 1 258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
dengue virus type 2 2400 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
dengue virus type 3 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
dengue virus type 4 242 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 396.81 | Molecular Weight (Monoisotopic): 396.0789 | AlogP: 3.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.53 | CX Basic pKa: 1.60 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.27 |
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):