| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782276
Max Phase: Preclinical
Molecular Formula: C37H55NO3
Molecular Weight: 561.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\Cc3ccc(N(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)cc3C2=O)ccc1O
Standard InChI: InChI=1S/C37H55NO3/c1-26(2)10-8-12-28(5)18-20-38(21-19-29(6)13-9-11-27(3)4)33-16-15-31-24-32(37(40)34(31)25-33)22-30-14-17-35(39)36(23-30)41-7/h14-17,22-23,25-29,39H,8-13,18-21,24H2,1-7H3/b32-22+
Standard InChI Key: YRVQSVWJOPUNMI-WEMUVCOSSA-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: 561.85 | Molecular Weight (Monoisotopic): 561.4182 | AlogP: 9.73 | #Rotatable Bonds: 17 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 5.04 | CX LogP: 10.89 | CX LogD: 10.88 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: 0.27 |
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):