ID: ALA3765121
Chembl Id: CHEMBL3765121
PubChem CID: 127041942
Max Phase: Preclinical
Molecular Formula: C26H30N2O5
Molecular Weight: 450.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1/C=C/C(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1
Standard InChI: InChI=1S/C26H30N2O5/c1-32-23-15-9-8-10-19(23)16-17-24(29)28-22(25(30)27-21-13-6-3-7-14-21)18-33-26(31)20-11-4-2-5-12-20/h2,4-5,8-12,15-17,21-22H,3,6-7,13-14,18H2,1H3,(H,27,30)(H,28,29)/b17-16+/t22-/m0/s1
Standard InChI Key: KGJFGEGYVWUAGV-QWYDYZLZSA-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: 450.54 | Molecular Weight (Monoisotopic): 450.2155 | AlogP: 3.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.47 | CX Basic pKa: ┄ | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.39 |
| 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] |
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