| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204995
Max Phase: Preclinical
Molecular Formula: C18H14ClN5O3S
Molecular Weight: 415.86
Associated Items:
Representations
Canonical SMILES: Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2ccc(Cl)o2)C3)cn1
Standard InChI: InChI=1S/C18H14ClN5O3S/c1-23-8-10(7-21-23)16(25)22-17-12(6-20)11-4-5-24(9-14(11)28-17)18(26)13-2-3-15(19)27-13/h2-3,7-8H,4-5,9H2,1H3,(H,22,25)
Standard InChI Key: XBTVYSXGAHAPFB-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: 415.86 | Molecular Weight (Monoisotopic): 415.0506 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 1.16 | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -2.92 |
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):