| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204996
Max Phase: Preclinical
Molecular Formula: C23H19N5O4S
Molecular Weight: 461.50
Associated Items:
Representations
Canonical SMILES: COc1c(C(=O)N2CCc3c(sc(NC(=O)c4cnn(C)c4)c3C#N)C2)oc2ccccc12
Standard InChI: InChI=1S/C23H19N5O4S/c1-27-11-13(10-25-27)21(29)26-22-16(9-24)14-7-8-28(12-18(14)33-22)23(30)20-19(31-2)15-5-3-4-6-17(15)32-20/h3-6,10-11H,7-8,12H2,1-2H3,(H,26,29)
Standard InChI Key: DOBAQTHWEKJXPG-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: 461.50 | Molecular Weight (Monoisotopic): 461.1158 | AlogP: 3.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 1.16 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -2.07 |
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):