| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4546192
Max Phase: Preclinical
Molecular Formula: C28H28N6O3S
Molecular Weight: 528.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(C)c(Cc2nc(C)ns2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Standard InChI: InChI=1S/C28H28N6O3S/c1-4-5-10-24-29-17(2)23(15-25-30-18(3)33-38-25)27(35)34(24)16-19-11-13-20(14-12-19)21-8-6-7-9-22(21)26-31-28(36)37-32-26/h6-9,11-14H,4-5,10,15-16H2,1-3H3,(H,31,32,36)
Standard InChI Key: LWJSOIMJTKAASJ-UHFFFAOYSA-N
Associated Targets(non-human)
Peroxisome proliferator-activated receptor gamma 748 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: 528.64 | Molecular Weight (Monoisotopic): 528.1944 | AlogP: 4.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 119.56 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.91 | CX Basic pKa: 1.88 | CX LogP: 5.45 | CX LogD: 4.51 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -1.24 |
References
| 1. Choung W, Yang D, Kim H, Choi H, Lee BR, Park M, Jang SM, Lim JS, Kim WS, Kim KH, Chin J, Jung K, Lee G, Hong E, Jang TH, Joo J, Hwang H, Myung J, Kim SH.. (2019) Discovery of BR102375, a new class of non-TZD PPARγ full agonist for the treatment of type 2 diabetes., 29 (16): [PMID:31253533] [10.1016/j.bmcl.2019.06.027] |
Source
Source(1):