| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357960
Max Phase: Preclinical
Molecular Formula: C25H22N6O3
Molecular Weight: 454.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(CN=[N+]=[N-])cc2)cc1
Standard InChI: InChI=1S/C25H22N6O3/c26-13-14-28-25(34)23(15-17-3-11-22(32)12-4-17)30-24(33)21-9-7-20(8-10-21)19-5-1-18(2-6-19)16-29-31-27/h1-12,23,32H,14-16H2,(H,28,34)(H,30,33)/t23-/m0/s1
Standard InChI Key: JSMXRFVWKYCAET-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: 454.49 | Molecular Weight (Monoisotopic): 454.1753 | AlogP: 3.85 | #Rotatable Bonds: 9 |
| Polar Surface Area: 150.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.19 | Np Likeness Score: -0.37 |
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):