| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194503
Max Phase: Preclinical
Molecular Formula: C28H49N11O5
Molecular Weight: 619.77
Associated Items:
Representations
Canonical SMILES: C[C@H](NCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C28H49N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,36H,5-8,11-17,29H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,30,31,34)(H4,32,33,35)/t18-,20-,21-,22-/m0/s1
Standard InChI Key: IJUFAKLCPMNIBZ-QESAQDPVSA-N
Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 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: 619.77 | Molecular Weight (Monoisotopic): 619.3918 | AlogP: -1.64 | #Rotatable Bonds: 22 |
| Polar Surface Area: 286.45 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 12 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 11.84 | CX LogP: -3.94 | CX LogD: -9.15 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.04 | Np Likeness Score: 0.02 |
References
| 1. Murtuja S, Shilkar D, Sarkar B, Sinha BN, Jayaprakash V.. (2021) A short survey of dengue protease inhibitor development in the past 6 years (2015-2020) with an emphasis on similarities between DENV and SARS-CoV-2 proteases., 49 [PMID:34601454] [10.1016/j.bmc.2021.116415] |
Source
Source(1):