| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4873858
Max Phase: Preclinical
Molecular Formula: C23H22N2O4S
Molecular Weight: 422.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(Sc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
Standard InChI: InChI=1S/C23H22N2O4S/c1-23(2,3)13-7-9-14(10-8-13)30-17-6-4-5-15-19(17)22(29)25(21(15)28)16-11-12-18(26)24-20(16)27/h4-10,16H,11-12H2,1-3H3,(H,24,26,27)
Standard InChI Key: HONODJJHSMBEIC-UHFFFAOYSA-N
Associated Targets(non-human)
Transcription factor p65 175 Activities
Signal transducer and activator of transcription 3 376 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 422.51 | Molecular Weight (Monoisotopic): 422.1300 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.59 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.77 | Np Likeness Score: -0.73 |
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):