| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3594020
Max Phase: Preclinical
Molecular Formula: C12H11ClN2O2S
Molecular Weight: 282.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1csc(Nc2cccc(Cl)c2)n1
Standard InChI: InChI=1S/C12H11ClN2O2S/c1-2-17-11(16)10-7-18-12(15-10)14-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H,14,15)
Standard InChI Key: LRQLNBFIPZRBRG-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: 282.75 | Molecular Weight (Monoisotopic): 282.0230 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 0.23 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -2.38 |
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):