| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4847734
Max Phase: Preclinical
Molecular Formula: C29H46O5
Molecular Weight: 474.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1ccc(O)cc1
Standard InChI: InChI=1S/C29H46O5/c1-3-5-7-9-10-11-12-13-14-16-25(33-28(31)23-18-20-24(30)21-19-23)22-27-26(29(32)34-27)17-15-8-6-4-2/h18-21,25-27,30H,3-17,22H2,1-2H3/t25-,26-,27-/m0/s1
Standard InChI Key: KRPDYLKULGGOLZ-QKDODKLFSA-N
Associated Targets(Human)
Pancreatic lipase 198 Activities
Niemann-Pick C1-like protein 1 346 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 474.68 | Molecular Weight (Monoisotopic): 474.3345 | AlogP: 7.74 | #Rotatable Bonds: 19 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 9.19 | CX LogD: 9.16 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.16 | Np Likeness Score: 1.09 |
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):