| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750178
Max Phase: Preclinical
Molecular Formula: C23H25NO3
Molecular Weight: 363.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCCCNc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
Standard InChI: InChI=1S/C23H25NO3/c1-3-4-5-6-11-24-19-9-8-17-14-18(23(26)20(17)15-19)12-16-7-10-21(25)22(13-16)27-2/h3,7-10,12-13,15,24-25H,1,4-6,11,14H2,2H3/b18-12+
Standard InChI Key: RJEIZEQNHMRCSJ-LDADJPATSA-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: 363.46 | Molecular Weight (Monoisotopic): 363.1834 | AlogP: 4.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 4.24 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: 0.18 |
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):