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ID: ALA4799729
Max Phase: Preclinical
Molecular Formula: C17H10ClF3N2O4S
Molecular Weight: 430.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1cc(C(F)(F)F)ccc1Cl
Standard InChI: InChI=1S/C17H10ClF3N2O4S/c18-11-4-3-9(17(19,20)21)6-12(11)22-14(24)8-23-15(25)13(28-16(23)26)7-10-2-1-5-27-10/h1-7H,8H2,(H,22,24)/b13-7+
Standard InChI Key: CKIMGDHYPUWGPQ-NTUHNPAUSA-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: 430.79 | Molecular Weight (Monoisotopic): 430.0002 | AlogP: 4.63 | #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: 11.08 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -2.57 |
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):