| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846489
Max Phase: Preclinical
Molecular Formula: C22H33F3N4O5S
Molecular Weight: 522.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(N(c2cc(O[C@H]3CC[C@H](S(C)(=O)=O)CC3)ncn2)C(F)(F)F)CC1
Standard InChI: InChI=1S/C22H33F3N4O5S/c1-21(2,3)34-20(30)28-11-9-15(10-12-28)29(22(23,24)25)18-13-19(27-14-26-18)33-16-5-7-17(8-6-16)35(4,31)32/h13-17H,5-12H2,1-4H3/t16-,17-
Standard InChI Key: BXEUHEQRTPFPIO-QAQDUYKDSA-N
Associated Targets(Human)
Glucose-dependent insulinotropic receptor 4762 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: 522.59 | Molecular Weight (Monoisotopic): 522.2124 | AlogP: 3.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -0.94 |
References
| 1. Kubo O, Takami K, Kamaura M, Watanabe K, Miyashita H, Abe S, Matsuda K, Tsujihata Y, Odani T, Iwasaki S, Kitazaki T, Murata T, Sato K.. (2021) Discovery of a novel series of GPR119 agonists: Design, synthesis, and biological evaluation of N-(Piperidin-4-yl)-N-(trifluoromethyl)pyrimidin-4-amine derivatives., 41 [PMID:34010766] [10.1016/j.bmc.2021.116208] |
Source
Source(1):