| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4781115
Max Phase: Preclinical
Molecular Formula: C16H11N3O6S
Molecular Weight: 373.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C16H11N3O6S/c20-14(17-10-3-5-11(6-4-10)19(23)24)9-18-15(21)13(26-16(18)22)8-12-2-1-7-25-12/h1-8H,9H2,(H,17,20)/b13-8+
Standard InChI Key: FAQNXOGYGLYNSY-MDWZMJQESA-N
Associated Targets(Human)
Solute carrier family 2, facilitated glucose transporter member 5 25 Activities
Histone deacetylase 8 4516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 373.35 | Molecular Weight (Monoisotopic): 373.0369 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -2.44 |
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):