| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208471
Max Phase: Preclinical
Molecular Formula: C27H21N3O4S
Molecular Weight: 483.55
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1
Standard InChI: InChI=1S/C27H21N3O4S/c31-25(17-34-21-13-11-18(12-14-21)15-24-26(32)28-27(33)35-24)30-23(20-9-5-2-6-10-20)16-22(29-30)19-7-3-1-4-8-19/h1-15,23H,16-17H2,(H,28,32,33)/b24-15+
Standard InChI Key: VLCQEDLNVOGCBZ-BUVRLJJBSA-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: 483.55 | Molecular Weight (Monoisotopic): 483.1253 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.20 | CX Basic pKa: 1.23 | CX LogP: 4.29 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.39 |
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):