| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876465
Max Phase: Preclinical
Molecular Formula: C21H33F3N6O4S
Molecular Weight: 522.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(N(c2cc(NC3CCN(S(C)(=O)=O)CC3)ncn2)C(F)(F)F)CC1
Standard InChI: InChI=1S/C21H33F3N6O4S/c1-20(2,3)34-19(31)28-9-7-16(8-10-28)30(21(22,23)24)18-13-17(25-14-26-18)27-15-5-11-29(12-6-15)35(4,32)33/h13-16H,5-12H2,1-4H3,(H,25,26,27)
Standard InChI Key: CFZZZDOEMJABTD-UHFFFAOYSA-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): 522.2236 | AlogP: 3.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.07 | CX LogP: 2.08 | CX LogD: 2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.59 | Np Likeness Score: -1.54 |
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):