| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199025
Max Phase: Preclinical
Molecular Formula: C28H21F2N3O4S
Molecular Weight: 533.56
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2CC(c3ccc(F)cc3F)=NN2C(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
Standard InChI: InChI=1S/C28H21F2N3O4S/c1-16-2-6-18(7-3-16)24-14-23(21-11-8-19(29)13-22(21)30)32-33(24)26(34)15-37-20-9-4-17(5-10-20)12-25-27(35)31-28(36)38-25/h2-13,24H,14-15H2,1H3,(H,31,35,36)/b25-12+
Standard InChI Key: SVJZOFSLJQBMFT-BRJLIKDPSA-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 |
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HUVEC 11049 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: | 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 |
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Properties
| Molecular Weight: 533.56 | Molecular Weight (Monoisotopic): 533.1221 | AlogP: 5.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.20 | CX Basic pKa: | CX LogP: 5.09 | CX LogD: 4.69 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.43 | Np Likeness Score: -1.58 |
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):