| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357964
Max Phase: Preclinical
Molecular Formula: C36H46N8O6
Molecular Weight: 686.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cn2nnc3c2CC[C@H]2[C@@H](CC3)[C@H]2COC(=O)NCCOCCOCCN)cc1
Standard InChI: InChI=1S/C36H46N8O6/c37-14-16-39-35(46)32(22-25-4-2-1-3-5-25)41-34(45)27-8-6-26(7-9-27)23-44-33-13-11-29-28(10-12-31(33)42-43-44)30(29)24-50-36(47)40-17-19-49-21-20-48-18-15-38/h1-9,28-30,32H,10-13,15-24,38H2,(H,39,46)(H,40,47)(H,41,45)/t28-,29+,30-,32+/m1/s1
Standard InChI Key: UARIPFCPPRKFOM-BTSHGXIPSA-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: 686.81 | Molecular Weight (Monoisotopic): 686.3540 | AlogP: 1.77 | #Rotatable Bonds: 18 |
| Polar Surface Area: 195.51 | Molecular Species: BASE | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 9.44 | CX LogP: 1.49 | CX LogD: -0.52 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.11 | Np Likeness Score: -0.85 |
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):