| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856331
Max Phase: Preclinical
Molecular Formula: C32H48O5
Molecular Weight: 512.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(C(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]2OC(=O)[C@H]2CCCCCC)cc1
Standard InChI: InChI=1S/C32H48O5/c1-4-7-9-11-12-13-14-15-16-18-28(25-30-29(32(34)37-30)19-17-10-8-5-2)36-31(33)26-20-22-27(23-21-26)35-24-6-3/h3,20-23,28-30H,4-5,7-19,24-25H2,1-2H3/t28-,29-,30-/m0/s1
Standard InChI Key: YBFCNZIGJGXOSA-DTXPUJKBSA-N
Associated Targets(Human)
Pancreatic lipase 198 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: 512.73 | Molecular Weight (Monoisotopic): 512.3502 | AlogP: 8.05 | #Rotatable Bonds: 21 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.56 | CX LogD: 9.56 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.09 | Np Likeness Score: 0.54 |
References
| 1. Zhang R, Song Z, Wang X, Xue J, Xing D.. (2021) One-step modification to identify dual-inhibitors targeting both pancreatic triglyceride lipase and Niemann-Pick C1-like 1., 216 [PMID:33725656] [10.1016/j.ejmech.2021.113358] |
Source
Source(1):