| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357961
Max Phase: Preclinical
Molecular Formula: C16H27N7O3
Molecular Weight: 365.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)NCC#N
Standard InChI: InChI=1S/C16H27N7O3/c1-10(2)7-12(15(25)19-6-5-17)22-16(26)13(8-11(3)4)21-14(24)9-20-23-18/h10-13H,6-9H2,1-4H3,(H,19,25)(H,21,24)(H,22,26)/t12-,13-/m0/s1
Standard InChI Key: LFKAXBWLDYOUJZ-STQMWFEESA-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: 365.44 | Molecular Weight (Monoisotopic): 365.2175 | AlogP: 1.00 | #Rotatable Bonds: 11 |
| Polar Surface Area: 159.85 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -10.25 | CX Basic pKa: | CX LogP: 0.17 | CX LogD: 0.05 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.22 | Np Likeness Score: -0.29 |
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):