| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3810058
Max Phase: Preclinical
Molecular Formula: C26H18N2O2
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C\c2ccc(-c3ccccc3)o2)C(c2ccccc2)=NN1c1ccccc1
Standard InChI: InChI=1S/C26H18N2O2/c29-26-23(18-22-16-17-24(30-22)19-10-4-1-5-11-19)25(20-12-6-2-7-13-20)27-28(26)21-14-8-3-9-15-21/h1-18H/b23-18-
Standard InChI Key: QPKMQJHQRSKMGY-NKFKGCMQSA-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: 390.44 | Molecular Weight (Monoisotopic): 390.1368 | AlogP: 5.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.00 |
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):