| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203024
Max Phase: Preclinical
Molecular Formula: C28H19F4N3O4S
Molecular Weight: 569.54
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(C(F)(F)F)cc3)cc2)S1
Standard InChI: InChI=1S/C28H19F4N3O4S/c29-20-9-5-17(6-10-20)22-14-23(18-3-7-19(8-4-18)28(30,31)32)35(34-22)25(36)15-39-21-11-1-16(2-12-21)13-24-26(37)33-27(38)40-24/h1-13,23H,14-15H2,(H,33,37,38)/b24-13+
Standard InChI Key: KRNQTAXFNJUQTP-ZMOGYAJESA-N
Associated Targets(Human)
Histone deacetylase 4 2328 Activities
Histone deacetylase 8 4516 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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HUVEC 11049 Activities
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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: 569.54 | Molecular Weight (Monoisotopic): 569.1032 | AlogP: 5.93 | #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: 0.31 | CX LogP: 5.31 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -1.60 |
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):