| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4847071
Max Phase: Preclinical
Molecular Formula: C30H48O5
Molecular Weight: 488.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1ccc(OC)cc1
Standard InChI: InChI=1S/C30H48O5/c1-4-6-8-10-11-12-13-14-15-17-26(34-29(31)24-19-21-25(33-3)22-20-24)23-28-27(30(32)35-28)18-16-9-7-5-2/h19-22,26-28H,4-18,23H2,1-3H3/t26-,27-,28-/m0/s1
Standard InChI Key: IARCJDRDJIZMRC-KCHLEUMXSA-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: 488.71 | Molecular Weight (Monoisotopic): 488.3502 | AlogP: 8.04 | #Rotatable Bonds: 20 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.33 | CX LogD: 9.33 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: 0.86 |
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):