| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357956
Max Phase: Preclinical
Molecular Formula: C20H20N6O2
Molecular Weight: 376.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
Standard InChI: InChI=1S/C20H20N6O2/c21-12-13-23-20(28)18(11-8-15-4-2-1-3-5-15)25-19(27)17-9-6-16(7-10-17)14-24-26-22/h1-7,9-10,18H,8,11,13-14H2,(H,23,28)(H,25,27)/t18-/m0/s1
Standard InChI Key: VKKTVTPKHMZGJQ-SFHVURJKSA-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: 376.42 | Molecular Weight (Monoisotopic): 376.1648 | AlogP: 2.87 | #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: 11.90 | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.56 |
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):