| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208089
Max Phase: Preclinical
Molecular Formula: C14H13N3OS2
Molecular Weight: 303.41
Associated Items:
Representations
Canonical SMILES: CC1CCc2c(sc(NC(=O)c3cscn3)c2C#N)C1
Standard InChI: InChI=1S/C14H13N3OS2/c1-8-2-3-9-10(5-15)14(20-12(9)4-8)17-13(18)11-6-19-7-16-11/h6-8H,2-4H2,1H3,(H,17,18)
Standard InChI Key: TYDHZPHOQLAMKG-UHFFFAOYSA-N
Associated Targets(Human)
143B 353 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 303.41 | Molecular Weight (Monoisotopic): 303.0500 | AlogP: 3.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.06 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -2.64 |
References
| 1. Jin W, Zhang T, Zhou W, He P, Sun Y, Hu S, Chen H, Ma X, Peng Y, Yi Z, Liu M, Chen Y.. (2022) Discovery of 2-Amino-3-cyanothiophene Derivatives as Potent STAT3 Inhibitors for the Treatment of Osteosarcoma Growth and Metastasis., 65 (9.0): [PMID:35476936] [10.1021/acs.jmedchem.2c00004] |
Source
Source(1):