| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344313
Max Phase: Preclinical
Molecular Formula: C25H42N8O5
Molecular Weight: 534.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C25H42N8O5/c26-14-6-4-11-18(31-21(34)17-9-2-1-3-10-17)22(35)32-19(12-5-7-15-27)23(36)33-20(24(37)38)13-8-16-30-25(28)29/h1-3,9-10,18-20H,4-8,11-16,26-27H2,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H4,28,29,30)/t18-,19-,20-/m0/s1
Standard InChI Key: ATHBVUKBXSKAHW-UFYCRDLUSA-N
Associated Targets(non-human)
Genome polyprotein 620 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 534.66 | Molecular Weight (Monoisotopic): 534.3278 | AlogP: -0.64 | #Rotatable Bonds: 19 |
| Polar Surface Area: 238.54 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.74 | CX Basic pKa: 11.92 | CX LogP: -2.97 | CX LogD: -8.00 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.06 | Np Likeness Score: 0.13 |
References
| 1. Bhakat S, Karubiu W, Jayaprakash V, Soliman ME.. (2014) A perspective on targeting non-structural proteins to combat neglected tropical diseases: Dengue, West Nile and Chikungunya viruses., 87 [PMID:25305334] [10.1016/j.ejmech.2014.10.010] |
Source
Source(1):