| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4175619
Max Phase: Preclinical
Molecular Formula: C30H38ClN3O3
Molecular Weight: 524.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccccc2Cl)nn1
Standard InChI: InChI=1S/C30H38ClN3O3/c1-21-10-13-27-29(2,3)14-7-15-30(27,4)25(21)12-11-22(19-35)16-28(36)37-20-24-18-34(33-32-24)17-23-8-5-6-9-26(23)31/h5-6,8-9,11,18-19,25,27H,1,7,10,12-17,20H2,2-4H3/b22-11+/t25?,27-,30+/m0/s1
Standard InChI Key: RQGLQSCCWSIJAG-WKDNSMCJSA-N
Associated Targets(Human)
Pancreatic lipase 198 Activities
Associated Targets(non-human)
Pancreatic triacylglycerol lipase 476 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 524.11 | Molecular Weight (Monoisotopic): 523.2602 | AlogP: 6.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.48 | CX LogD: 6.48 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: 0.77 |
References
| 1. Jalaja R, Leela SG, Valmiki PK, Salfeena CTF, Ashitha KT, Krishna Rao VRD, Nair MS, Gopalan RK, Somappa SB.. (2018) Discovery of Natural Product Derived Labdane Appended Triazoles as Potent Pancreatic Lipase Inhibitors., 9 (7): [PMID:30034597] [10.1021/acsmedchemlett.8b00109] |
Source
Source(1):