| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326678
Max Phase: Preclinical
Molecular Formula: C21H25FN4O5S2
Molecular Weight: 496.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=S)OC3(C)CC3)CC2)c1F
Standard InChI: InChI=1S/C21H25FN4O5S2/c1-13-15(4-5-16(25-13)33(3,27)28)30-19-17(22)18(23-12-24-19)29-14-6-10-26(11-7-14)20(32)31-21(2)8-9-21/h4-5,12,14H,6-11H2,1-3H3
Standard InChI Key: JZQFBLJEGDTXMG-UHFFFAOYSA-N
Associated Targets(non-human)
Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 496.59 | Molecular Weight (Monoisotopic): 496.1250 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.74 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.67 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -0.56 |
References
| 1. Buzard DJ, Kim SH, Lehmann J, Han S, Calderon I, Wong A, Kawasaki A, Narayanan S, Bhat R, Gharbaoui T, Lopez L, Yue D, Whelan K, Al-Shamma H, Unett DJ, Shu HH, Tung SF, Chang S, Chuang CF, Morgan M, Sadeque A, Chu ZL, Leonard JN, Jones RM.. (2014) Discovery and optimization of 5-fluoro-4,6-dialkoxypyrimidine GPR119 agonists., 24 (17): [PMID:25088191] [10.1016/j.bmcl.2014.06.071] |
Source
Source(1):