| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3808558
Max Phase: Preclinical
Molecular Formula: C23H13F3N2O6
Molecular Weight: 470.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1
Standard InChI: InChI=1S/C23H13F3N2O6/c24-23(25,26)19-17(20(29)28(27-19)13-5-3-4-12(10-13)21(30)31)11-14-8-9-18(34-14)15-6-1-2-7-16(15)22(32)33/h1-11H,(H,30,31)(H,32,33)/b17-11+
Standard InChI Key: DWSJOSLXKQYZQI-GZTJUZNOSA-N
Associated Targets(non-human)
Replicase polyprotein 1ab 378 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: 470.36 | Molecular Weight (Monoisotopic): 470.0726 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.41 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.22 | CX Basic pKa: | CX LogP: 4.66 | CX LogD: -1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -1.18 |
References
| 1. Kumar V, Tan KP, Wang YM, Lin SW, Liang PH.. (2016) Identification, synthesis and evaluation of SARS-CoV and MERS-CoV 3C-like protease inhibitors., 24 (13): [PMID:27240464] [10.1016/j.bmc.2016.05.013] |
Source
Source(1):