| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3594019
Max Phase: Preclinical
Molecular Formula: C18H18N4O4S2
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1csc(Nc2ccc(Nc3nc(C(=O)OCC)cs3)cc2)n1
Standard InChI: InChI=1S/C18H18N4O4S2/c1-3-25-15(23)13-9-27-17(21-13)19-11-5-7-12(8-6-11)20-18-22-14(10-28-18)16(24)26-4-2/h5-10H,3-4H2,1-2H3,(H,19,21)(H,20,22)
Standard InChI Key: MEQPTYHFPPCYBK-UHFFFAOYSA-N
Associated Targets(Human)
POU domain, class 5, transcription factor 1 69 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: 418.50 | Molecular Weight (Monoisotopic): 418.0769 | AlogP: 4.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.44 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 0.91 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.17 |
References
| 1. Cheng X, Yoshida H, Raoofi D, Saleh S, Alborzinia H, Wenke F, Göhring A, Reuter S, Mah N, Fuchs H, Andrade-Navarro MA, Adjaye J, Gul S, Utikal J, Mrowka R, Wölfl S.. (2015) Ethyl 2-((4-Chlorophenyl)amino)thiazole-4-carboxylate and Derivatives Are Potent Inducers of Oct3/4., 58 (15): [PMID:26143659] [10.1021/acs.jmedchem.5b00226] |
Source
Source(1):