| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757866
Max Phase: Preclinical
Molecular Formula: C29H35NO3
Molecular Weight: 445.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCCCN(CCCCC=C)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
Standard InChI: InChI=1S/C29H35NO3/c1-4-6-8-10-16-30(17-11-9-7-5-2)25-14-13-23-20-24(29(32)26(23)21-25)18-22-12-15-27(31)28(19-22)33-3/h4-5,12-15,18-19,21,31H,1-2,6-11,16-17,20H2,3H3/b24-18+
Standard InChI Key: GCHUGHUFISDYLY-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: 445.60 | Molecular Weight (Monoisotopic): 445.2617 | AlogP: 6.74 | #Rotatable Bonds: 13 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 4.96 | CX LogP: 7.36 | CX LogD: 7.35 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: 0.21 |
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):