| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851479
Max Phase: Preclinical
Molecular Formula: C21H30F3N7O4S
Molecular Weight: 533.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1
Standard InChI: InChI=1S/C21H30F3N7O4S/c1-14(2)19-27-20(35-28-19)29-8-4-15(5-9-29)31(21(22,23)24)17-12-18(26-13-25-17)34-16-6-10-30(11-7-16)36(3,32)33/h12-16H,4-11H2,1-3H3
Standard InChI Key: LPLPNJWCCCXUQU-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: 533.58 | Molecular Weight (Monoisotopic): 533.2032 | AlogP: 2.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.79 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 4.21 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: -1.55 |
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):