| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853684
Max Phase: Preclinical
Molecular Formula: C22H35F3N6O4S
Molecular Weight: 536.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(c1cc(N(C2CCN(C(=O)OC(C)(C)C)CC2)C(F)(F)F)ncn1)C1CCN(S(C)(=O)=O)CC1
Standard InChI: InChI=1S/C22H35F3N6O4S/c1-21(2,3)35-20(32)29-10-6-17(7-11-29)31(22(23,24)25)19-14-18(26-15-27-19)28(4)16-8-12-30(13-9-16)36(5,33)34/h14-17H,6-13H2,1-5H3
Standard InChI Key: MEDWQGXFIDOKGK-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: 536.62 | Molecular Weight (Monoisotopic): 536.2393 | AlogP: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.94 | CX LogP: 2.72 | CX LogD: 2.70 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -1.27 |
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):