| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756136
Max Phase: Preclinical
Molecular Formula: C25H34N4O6
Molecular Weight: 486.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
Standard InChI: InChI=1S/C25H34N4O6/c1-25(2,3)12-19(24(34)28-17(20(31)13-30)10-14-8-9-26-22(14)32)29-23(33)18-11-15-16(27-18)6-5-7-21(15)35-4/h5-7,11,14,17,19,27,30H,8-10,12-13H2,1-4H3,(H,26,32)(H,28,34)(H,29,33)/t14-,17-,19-/m0/s1
Standard InChI Key: CEMUHRBVCDSEOL-FNHZYXHNSA-N
Associated Targets(non-human)
SARS-CoV 424 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 486.57 | Molecular Weight (Monoisotopic): 486.2478 | AlogP: 1.28 | #Rotatable Bonds: 10 |
| Polar Surface Area: 149.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 0.62 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: 0.20 |
References
| 1. Hoffman RL,Kania RS,Brothers MA,Davies JF,Ferre RA,Gajiwala KS,He M,Hogan RJ,Kozminski K,Li LY,Lockner JW,Lou J,Marra MT,Mitchell LJ,Murray BW,Nieman JA,Noell S,Planken SP,Rowe T,Ryan K,Smith GJ,Solowiej JE,Steppan CM,Taggart B. (2020) Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19., 63 (21): [PMID:33054210] [10.1021/acs.jmedchem.0c01063] |
Source
Source(1):