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ID: ALA4792057
Max Phase: Preclinical
Molecular Formula: C22H16N2O5S
Molecular Weight: 420.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C22H16N2O5S/c25-20(14-24-21(26)19(30-22(24)27)13-18-7-4-12-28-18)23-15-8-10-17(11-9-15)29-16-5-2-1-3-6-16/h1-13H,14H2,(H,23,25)/b19-13+
Standard InChI Key: GRHNWHNOQBJISB-CPNJWEJPSA-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: 420.45 | Molecular Weight (Monoisotopic): 420.0780 | AlogP: 4.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.90 |
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):