| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780689
Max Phase: Preclinical
Molecular Formula: C19H18O5
Molecular Weight: 326.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(/C=C2\Cc3ccc(O)cc3C2=O)c(OC)c1
Standard InChI: InChI=1S/C19H18O5/c1-22-14-9-17(23-2)16(18(10-14)24-3)7-12-6-11-4-5-13(20)8-15(11)19(12)21/h4-5,7-10,20H,6H2,1-3H3/b12-7+
Standard InChI Key: CWDDFVUKSGVCSC-KPKJPENVSA-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: 326.35 | Molecular Weight (Monoisotopic): 326.1154 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: 0.44 |
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):