| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4086271
Max Phase: Preclinical
Molecular Formula: C25H36N3NaO9S
Molecular Weight: 555.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(OC(=O)C(C)C)S(=O)(=O)[O-].[Na+]
Standard InChI: InChI=1S/C25H37N3O9S.Na/c1-15(2)12-19(28-25(32)36-14-17-8-6-5-7-9-17)22(30)27-20(13-18-10-11-26-21(18)29)24(38(33,34)35)37-23(31)16(3)4;/h5-9,15-16,18-20,24H,10-14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35);/q;+1/p-1/t18-,19-,20-,24?;/m0./s1
Standard InChI Key: FNZKOKGWFWWIQZ-IMYFVKEDSA-M
Associated Targets(non-human)
Norovirus 313 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: 555.65 | Molecular Weight (Monoisotopic): 555.2251 | AlogP: 1.75 | #Rotatable Bonds: 13 |
| Polar Surface Area: 177.20 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -0.83 | CX Basic pKa: | CX LogP: 1.20 | CX LogD: -0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: 0.30 |
References
| 1. Galasiti Kankanamalage AC, Kim Y, Rathnayake AD, Alliston KR, Butler MM, Cardinale SC, Bowlin TL, Groutas WC, Chang KO.. (2017) Design, Synthesis, and Evaluation of Novel Prodrugs of Transition State Inhibitors of Norovirus 3CL Protease., 60 (14): [PMID:28671827] [10.1021/acs.jmedchem.7b00497] |
Source
Source(1):