ID: ALA5200482
Chembl Id: CHEMBL5200482
PubChem CID: 168290579
Max Phase: Preclinical
Molecular Formula: C21H16N6O
Molecular Weight: 368.40
Associated Items:
Canonical SMILES: O=C(Nc1nc(-c2cccc3ccccc23)n[nH]1)C1=CNc2ccccc2N1
Standard InChI: InChI=1S/C21H16N6O/c28-20(18-12-22-16-10-3-4-11-17(16)23-18)25-21-24-19(26-27-21)15-9-5-7-13-6-1-2-8-14(13)15/h1-12,22-23H,(H2,24,25,26,27,28)
Standard InChI Key: VNNQEGFWWHUDOZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 368.40 | Molecular Weight (Monoisotopic): 368.1386 | AlogP: 3.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.18 | CX Basic pKa: 0.10 | CX LogP: 3.47 | CX LogD: 3.41 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.00 |
| 1. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD.. (2021) Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors., 224 [PMID:34274831] [10.1016/j.ejmech.2021.113698] |
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