| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205473
Max Phase: Preclinical
Molecular Formula: C28H23N3O4S
Molecular Weight: 497.58
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
Standard InChI: InChI=1S/C28H23N3O4S/c1-18-7-11-21(12-8-18)24-16-23(20-5-3-2-4-6-20)30-31(24)26(32)17-35-22-13-9-19(10-14-22)15-25-27(33)29-28(34)36-25/h2-15,24H,16-17H2,1H3,(H,29,33,34)/b25-15+
Standard InChI Key: RQZTVZAKQUZNLU-MFKUBSTISA-N
Associated Targets(Human)
Histone deacetylase 4 2328 Activities
Histone deacetylase 8 4516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 497.58 | Molecular Weight (Monoisotopic): 497.1409 | AlogP: 5.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.20 | CX Basic pKa: 1.29 | CX LogP: 4.81 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -1.45 |
References
| 1. Upadhyay N, Tilekar K, Safuan S, Kumar AP, Schweipert M, Meyer-Almes FJ, C S R.. (2021) Multi-target weapons: diaryl-pyrazoline thiazolidinediones simultaneously targeting VEGFR-2 and HDAC cancer hallmarks., 12 (9.0): [PMID:34671737] [10.1039/D1MD00125F] |
Source
Source(1):