| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205115
Max Phase: Preclinical
Molecular Formula: C22H22N6O2S
Molecular Weight: 434.53
Associated Items:
Representations
Canonical SMILES: Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)NCCc2ccccc2)C3)cn1
Standard InChI: InChI=1S/C22H22N6O2S/c1-27-13-16(12-25-27)20(29)26-21-18(11-23)17-8-10-28(14-19(17)31-21)22(30)24-9-7-15-5-3-2-4-6-15/h2-6,12-13H,7-10,14H2,1H3,(H,24,30)(H,26,29)
Standard InChI Key: UUCYVNANZFNCJN-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: 434.53 | Molecular Weight (Monoisotopic): 434.1525 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 1.16 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -2.54 |
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):