| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348345
Max Phase: Preclinical
Molecular Formula: C20H23N5O2S
Molecular Weight: 397.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
Standard InChI: InChI=1S/C20H23N5O2S/c1-27-14-5-3-13(4-6-14)24-9-2-10-25(12-11-24)15-7-8-23-20-16(15)17(21)18(28-20)19(22)26/h3-8H,2,9-12,21H2,1H3,(H2,22,26)
Standard InChI Key: GUHMWSVGSXKDFA-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 8/19 99 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: 397.50 | Molecular Weight (Monoisotopic): 397.1572 | AlogP: 2.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.25 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.54 |
References
| 1. Saito K, Nakao A, Shinozuka T, Shimada K, Matsui S, Oizumi K, Yano K, Ohata K, Nakai D, Nagai Y, Naito S.. (2013) Discovery and structure-activity relationship of thienopyridine derivatives as bone anabolic agents., 21 (7): [PMID:23453217] [10.1016/j.bmc.2013.01.071] |
| 2. (2020) 3-amino-4-(4-(4 (dimethylcarbamoyl) phenyl)-1,4-diazepan-1-yl) thieno [2,3-b] pyridine-2-carboxamide for use in cancer therapy and formulations comprising the same, |
Source
Source(2):