| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851278
Max Phase: Preclinical
Molecular Formula: C24H24N2O4S
Molecular Weight: 436.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(Sc4ccc(C(C)(C)C)cc4)c3C2=O)C1=O
Standard InChI: InChI=1S/C24H24N2O4S/c1-24(2,3)14-8-10-15(11-9-14)31-18-7-5-6-16-20(18)23(30)26(21(16)28)17-12-13-19(27)25(4)22(17)29/h5-11,17H,12-13H2,1-4H3
Standard InChI Key: JZBAMCSWPIBXTN-UHFFFAOYSA-N
Associated Targets(non-human)
Signal transducer and activator of transcription 3 376 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 436.53 | Molecular Weight (Monoisotopic): 436.1457 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -0.81 |
References
| 1. Nutt MJ, Yee YS, Buyan A, Andrewartha N, Corry B, Yeoh GCT, Stewart SG.. (2021) In pursuit of a selective hepatocellular carcinoma therapeutic agent: Novel thalidomide derivatives with antiproliferative, antimigratory and STAT3 inhibitory properties., 217 [PMID:33773263] [10.1016/j.ejmech.2021.113353] |
Source
Source(1):