| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797179
Max Phase: Preclinical
Molecular Formula: C29H39NO4
Molecular Weight: 465.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\Cc3ccc(NCCCCCCCCCCCCO)cc3C2=O)ccc1O
Standard InChI: InChI=1S/C29H39NO4/c1-34-28-19-22(12-15-27(28)32)18-24-20-23-13-14-25(21-26(23)29(24)33)30-16-10-8-6-4-2-3-5-7-9-11-17-31/h12-15,18-19,21,30-32H,2-11,16-17,20H2,1H3/b24-18+
Standard InChI Key: STLPVOMIVWDFBE-HKOYGPOVSA-N
Associated Targets(non-human)
Pancreatic triacylglycerol lipase 476 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: 465.63 | Molecular Weight (Monoisotopic): 465.2879 | AlogP: 6.53 | #Rotatable Bonds: 15 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 4.05 | CX LogP: 6.35 | CX LogD: 6.34 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: 0.09 |
References
| 1. Huo PC,Hu Q,Shu S,Zhou QH,He RJ,Hou J,Guan XQ,Tu DZ,Hou XD,Liu P,Zhang N,Liu ZG,Ge GB. (2021) Design, synthesis and biological evaluation of novel chalcone-like compounds as potent and reversible pancreatic lipase inhibitors., 29 [PMID:33214035] [10.1016/j.bmc.2020.115853] |
Source
Source(1):