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ID: ALA5186829
Max Phase: Preclinical
Molecular Formula: C15H12N2O4S
Molecular Weight: 316.34
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
Standard InChI: InChI=1S/C15H12N2O4S/c18-14-12-8-4-5-9-13(12)22(20,21)17(14)15(19)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
Standard InChI Key: VKXFNATZPXXXAC-UHFFFAOYSA-N
Associated Targets(Human)
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Hepatocyte (1455 Activities)
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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 |
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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: 316.34 | Molecular Weight (Monoisotopic): 316.0518 | AlogP: 1.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -1.13 |
References
| 1. Wen W, Cao H, Xu Y, Ren Y, Rao L, Shao X, Chen H, Wu L, Liu J, Su C, Peng C, Huang Y, Wan J.. (2022) N-Acylamino Saccharin as an Emerging Cysteine-Directed Covalent Warhead and Its Application in the Identification of Novel FBPase Inhibitors toward Glucose Reduction., 65 (13.0): [PMID:35786925] [10.1021/acs.jmedchem.2c00336] |
Source
Source(1):