| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3808427
Max Phase: Preclinical
Molecular Formula: C31H25ClN2O4
Molecular Weight: 525.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)O)o3)C2=O)cc1
Standard InChI: InChI=1S/C31H25ClN2O4/c1-31(2,3)20-9-12-22(13-10-20)34-29(35)26(28(33-34)19-7-5-4-6-8-19)18-23-14-16-27(38-23)25-17-21(32)11-15-24(25)30(36)37/h4-18H,1-3H3,(H,36,37)/b26-18-
Standard InChI Key: FCOYPXSNXIJBGX-ITYLOYPMSA-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: 525.00 | Molecular Weight (Monoisotopic): 524.1503 | AlogP: 7.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.11 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: 7.44 | CX LogD: 4.02 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -1.16 |
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):