| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357959
Max Phase: Preclinical
Molecular Formula: C25H22N6O2
Molecular Weight: 438.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccc(CN=[N+]=[N-])cc2)cc1
Standard InChI: InChI=1S/C25H22N6O2/c26-14-15-28-25(33)23(16-18-4-2-1-3-5-18)30-24(32)22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-29-31-27/h1-13,23H,15-17H2,(H,28,33)(H,30,32)/t23-/m0/s1
Standard InChI Key: CLTXIOBPAVQPCG-QHCPKHFHSA-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: 438.49 | Molecular Weight (Monoisotopic): 438.1804 | AlogP: 4.14 | #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: 11.98 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -0.59 |
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):