| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357958
Max Phase: Preclinical
Molecular Formula: C22H24N6O2
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(CN=[N+]=[N-])cc2)cc1)C(=O)NCC#N
Standard InChI: InChI=1S/C22H24N6O2/c1-15(2)13-20(22(30)25-12-11-23)27-21(29)19-9-7-18(8-10-19)17-5-3-16(4-6-17)14-26-28-24/h3-10,15,20H,12-14H2,1-2H3,(H,25,30)(H,27,29)/t20-/m0/s1
Standard InChI Key: VWEPMGHWYYIYNM-FQEVSTJZSA-N
Associated Targets(non-human)
Papain 844 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: 404.47 | Molecular Weight (Monoisotopic): 404.1961 | AlogP: 3.95 | #Rotatable Bonds: 9 |
| Polar Surface Area: 130.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.02 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -0.57 |
References
| 1. Wammes AE, Hendriks TG, Amatdjais-Groenen HI, Wijdeven MA, van Hest JC, van Delft FL, Ritschel T, Rutjes FP.. (2014) Influence of azide incorporation on binding affinity by small papain inhibitors., 22 (20): [PMID:24972724] [10.1016/j.bmc.2014.06.001] |
Source
Source(1):