ID: ALA3763776
Chembl Id: CHEMBL3763776
PubChem CID: 102191304
Max Phase: Preclinical
Molecular Formula: C25H28N2O4
Molecular Weight: 420.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccccc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1
Standard InChI: InChI=1S/C25H28N2O4/c28-23(17-16-19-10-4-1-5-11-19)27-22(24(29)26-21-14-8-3-9-15-21)18-31-25(30)20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17,21-22H,3,8-9,14-15,18H2,(H,26,29)(H,27,28)/b17-16+/t22-/m1/s1
Standard InChI Key: WFFOMHJMFVRMHV-NBRGKURFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 420.51 | Molecular Weight (Monoisotopic): 420.2049 | AlogP: 3.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.59 | CX Basic pKa: ┄ | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.30 |
| 1. Konno H, Wakabayashi M, Takanuma D, Saito Y, Akaji K.. (2016) Design and synthesis of a series of serine derivatives as small molecule inhibitors of the SARS coronavirus 3CL protease., 24 (6): [PMID:26879854] [10.1016/j.bmc.2016.01.052] |
Source(1):
