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ID: ALA4792814
Max Phase: Preclinical
Molecular Formula: C17H11F3N2O4S
Molecular Weight: 396.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C17H11F3N2O4S/c18-17(19,20)10-3-1-4-11(7-10)21-14(23)9-22-15(24)13(27-16(22)25)8-12-5-2-6-26-12/h1-8H,9H2,(H,21,23)/b13-8+
Standard InChI Key: XLRBRHVLXWWOPY-MDWZMJQESA-N
Associated Targets(Human)
Solute carrier family 2, facilitated glucose transporter member 5 25 Activities
Histone deacetylase 8 4516 Activities
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Histone deacetylase 4 2328 Activities
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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 |
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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: 396.35 | Molecular Weight (Monoisotopic): 396.0392 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -2.43 |
References
| 1. Tilekar K,Upadhyay N,Hess JD,Macias LH,Mrowka P,Aguilera RJ,Meyer-Almes FJ,Iancu CV,Choe JY,Ramaa CS. (2020) Structure guided design and synthesis of furyl thiazolidinedione derivatives as inhibitors of GLUT 1 and GLUT 4, and evaluation of their anti-leukemic potential., 202 [PMID:32634629] [10.1016/j.ejmech.2020.112603] |
Source
Source(1):