| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271268
Max Phase: Preclinical
Molecular Formula: C29H30N2O4
Molecular Weight: 470.57
Associated Items:
Representations
Canonical SMILES: CC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4oc(C5CC5)nc4C3)c2)cc1
Standard InChI: InChI=1S/C29H30N2O4/c1-2-4-24(16-28(32)33)22-9-11-25(12-10-22)34-19-21-6-3-5-20(15-21)17-31-14-13-27-26(18-31)30-29(35-27)23-7-8-23/h3,5-6,9-12,15,23-24H,7-8,13-14,16-19H2,1H3,(H,32,33)
Standard InChI Key: XMPBOQQJDNRKEL-UHFFFAOYSA-N
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
Associated Targets(non-human)
Ffar1 Free fatty acid receptor 1 (307 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 470.57 | Molecular Weight (Monoisotopic): 470.2206 | AlogP: 5.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.80 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 6.01 | CX LogP: 2.55 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -0.44 |
References
| 1. Kerru N, Singh-Pillay A, Awolade P, Singh P.. (2018) Current anti-diabetic agents and their molecular targets: A review., 152 [PMID:29751237] [10.1016/j.ejmech.2018.04.061] |
Source
Source(1):