| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344314
Max Phase: Preclinical
Molecular Formula: C22H42N8O5
Molecular Weight: 498.63
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)C1CC1)C(=O)O
Standard InChI: InChI=1S/C22H42N8O5/c23-11-3-1-6-15(28-18(31)14-9-10-14)19(32)29-16(7-2-4-12-24)20(33)30-17(21(34)35)8-5-13-27-22(25)26/h14-17H,1-13,23-24H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H4,25,26,27)/t15-,16-,17-/m0/s1
Standard InChI Key: FIDADBZEDASXON-ULQDDVLXSA-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: 498.63 | Molecular Weight (Monoisotopic): 498.3278 | AlogP: -1.54 | #Rotatable Bonds: 19 |
| Polar Surface Area: 238.54 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.74 | CX Basic pKa: 11.90 | CX LogP: -4.05 | CX LogD: -9.08 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.06 | Np Likeness Score: 0.11 |
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):