| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357955
Max Phase: Preclinical
Molecular Formula: C19H18N6O3
Molecular Weight: 378.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
Standard InChI: InChI=1S/C19H18N6O3/c20-9-10-22-19(28)17(11-13-3-7-16(26)8-4-13)24-18(27)15-5-1-14(2-6-15)12-23-25-21/h1-8,17,26H,10-12H2,(H,22,28)(H,24,27)/t17-/m0/s1
Standard InChI Key: VFHHWMRHQYLPEB-KRWDZBQOSA-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: 378.39 | Molecular Weight (Monoisotopic): 378.1440 | AlogP: 2.18 | #Rotatable Bonds: 8 |
| 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: 1.45 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: -0.40 |
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):