| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4553765
Max Phase: Preclinical
Molecular Formula: C15H27N3O5
Molecular Weight: 329.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O
Standard InChI: InChI=1S/C15H27N3O5/c1-9(2)8-10(13(19)17-7-5-4-6-16-3)18-14(20)11-12(23-11)15(21)22/h9-12,16H,4-8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1
Standard InChI Key: WYLCTIGIDCHOGA-SRVKXCTJSA-N
Associated Targets(non-human)
Papain 844 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 329.40 | Molecular Weight (Monoisotopic): 329.1951 | AlogP: -0.51 | #Rotatable Bonds: 11 |
| Polar Surface Area: 120.06 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 10.24 | CX LogP: -2.79 | CX LogD: -2.79 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.30 | Np Likeness Score: 0.43 |
References
| 1. Neves BJ, Dantas RF, Senger MR, Melo-Filho CC, Valente WC, de Almeida AC, Rezende-Neto JM, Lima EF, Paveley R, Furnham N, Muratov E, Kamentsky L, Carpenter AE, Braga RC, Silva-Junior FP, Andrade CH.. (2016) Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening., 59 (15): [PMID:27396732] [10.1021/acs.jmedchem.5b02038] |
Source
Source(1):