| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357965
Max Phase: Preclinical
Molecular Formula: C45H49N9O6
Molecular Weight: 811.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCCC(=O)NCCOCCOCCN)c2ccccc2-3)cc1
Standard InChI: InChI=1S/C45H49N9O6/c46-21-23-49-45(58)38(29-32-9-2-1-3-10-32)50-44(57)34-19-17-33(18-20-34)30-54-43-36-12-5-4-11-35(36)31-53(39-14-7-6-13-37(39)42(43)51-52-54)41(56)16-8-15-40(55)48-24-26-60-28-27-59-25-22-47/h1-7,9-14,17-20,38H,8,15-16,22-31,47H2,(H,48,55)(H,49,58)(H,50,57)/t38-/m0/s1
Standard InChI Key: DUAGYIZWZBIOEE-LHEWISCISA-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: 811.94 | Molecular Weight (Monoisotopic): 811.3806 | AlogP: 3.77 | #Rotatable Bonds: 20 |
| Polar Surface Area: 206.59 | Molecular Species: BASE | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 9.44 | CX LogP: 2.72 | CX LogD: 0.72 |
| Aromatic Rings: 5 | Heavy Atoms: 60 | QED Weighted: 0.07 | Np Likeness Score: -1.05 |
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):