| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1766081
Max Phase: Preclinical
Molecular Formula: C20H26N4O4
Molecular Weight: 386.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
Standard InChI: InChI=1S/C20H26N4O4/c1-13(2)26-20(25)24-10-7-16(8-11-24)27-18-14(3)19(23-12-22-18)28-17-6-5-9-21-15(17)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3
Standard InChI Key: YHKUMVXEUWUPKX-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-dependent insulinotropic receptor 4762 Activities
Liver 3974 Activities
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Associated Targets(non-human)
Glucose-dependent insulinotropic receptor 270 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 386.45 | Molecular Weight (Monoisotopic): 386.1954 | AlogP: 3.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.44 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -0.84 |
References
| 1. McClure KF, Darout E, Guimarães CR, DeNinno MP, Mascitti V, Munchhof MJ, Robinson RP, Kohrt J, Harris AR, Moore DE, Li B, Samp L, Lefker BA, Futatsugi K, Kung D, Bonin PD, Cornelius P, Wang R, Salter E, Hornby S, Kalgutkar AS, Chen Y.. (2011) Activation of the G-protein-coupled receptor 119: a conformation-based hypothesis for understanding agonist response., 54 (6): [PMID:21361292] [10.1021/jm200003p] |
| 2. Xia Y, Chackalamannil S, Greenlee WJ, Jayne C, Neustadt B, Stamford A, Vaccaro H, Xu XL, Baker H, O'Neill K, Woods M, Hawes B, Kowalski T.. (2011) Discovery of a nortropanol derivative as a potent and orally active GPR119 agonist for type 2 diabetes., 21 (11): [PMID:21536438] [10.1016/j.bmcl.2011.04.035] |
| 3. Semple G, Lehmann J, Wong A, Ren A, Bruce M, Shin YJ, Sage CR, Morgan M, Chen WC, Sebring K, Chu ZL, Leonard JN, Al-Shamma H, Grottick AJ, Du F, Liang Y, Demarest K, Jones RM.. (2012) Discovery of a second generation agonist of the orphan G-protein coupled receptor GPR119 with an improved profile., 22 (4): [PMID:22264481] [10.1016/j.bmcl.2011.12.092] |
| 4. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):