| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285040
Max Phase: Preclinical
Molecular Formula: C29H24N6
Molecular Weight: 456.55
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ccc(Nc3nnc(Nc4ccc(C5=NCCN5)cc4)c4ccccc34)cc2)cc1
Standard InChI: InChI=1S/C29H24N6/c1-2-6-20(7-3-1)21-10-14-23(15-11-21)32-28-25-8-4-5-9-26(25)29(35-34-28)33-24-16-12-22(13-17-24)27-30-18-19-31-27/h1-17H,18-19H2,(H,30,31)(H,32,34)(H,33,35)
Standard InChI Key: BTZWYGLEDWVKKG-UHFFFAOYSA-N
Associated Targets(non-human)
dengue virus type 2 2400 Activities
Molecule Features
| 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 |
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: 456.55 | Molecular Weight (Monoisotopic): 456.2062 | AlogP: 6.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.23 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.25 | CX LogP: 5.73 | CX LogD: 3.45 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.61 |
References
| 1. Timiri AK, Sinha BN, Jayaprakash V.. (2016) Progress and prospects on DENV protease inhibitors., 117 [PMID:27092412] [10.1016/j.ejmech.2016.04.008] |
Source
Source(1):