| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868422
Max Phase: Preclinical
Molecular Formula: C34H52O7
Molecular Weight: 572.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOc1c(OC)cc(C(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]2OC(=O)[C@H]2CCCCCC)cc1OC
Standard InChI: InChI=1S/C34H52O7/c1-6-9-11-13-14-15-16-17-18-20-27(25-29-28(34(36)41-29)21-19-12-10-7-2)40-33(35)26-23-30(37-4)32(39-22-8-3)31(24-26)38-5/h3,23-24,27-29H,6-7,9-22,25H2,1-2,4-5H3/t27-,28-,29-/m0/s1
Standard InChI Key: DQGUBJARZRFWRY-AWCRTANDSA-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: 572.78 | Molecular Weight (Monoisotopic): 572.3713 | AlogP: 8.06 | #Rotatable Bonds: 23 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.25 | CX LogD: 9.25 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.07 | Np Likeness Score: 0.63 |
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):