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3-oxo-N-(1-phenylethyl)benzo[d]isothiazole-2(3H)-carboxamide 1,1-Dioxide ID: ALA5195989
PubChem CID: 168286734
Max Phase: Preclinical
Molecular Formula: C16H14N2O4S
Molecular Weight: 330.37
Associated Items:
Names and Identifiers Canonical SMILES: CC(NC(=O)N1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
Standard InChI: InChI=1S/C16H14N2O4S/c1-11(12-7-3-2-4-8-12)17-16(20)18-15(19)13-9-5-6-10-14(13)23(18,21)22/h2-11H,1H3,(H,17,20)
Standard InChI Key: BXHRLCQUYVVCIE-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-3.2055 0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9919 -0.6463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 0.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9919 0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 1.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 0.7355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 -1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 -1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 -0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 -0.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9919 -1.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 -1.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
4 5 1 0
5 6 1 0
7 6 1 0
3 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
13 18 1 0
18 17 2 0
9 19 2 0
20 4 1 0
1 21 1 0
21 20 2 0
5 22 2 0
5 23 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 330.37Molecular Weight (Monoisotopic): 330.0674AlogP: 2.30#Rotatable Bonds: 2Polar Surface Area: 83.55Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.65CX Basic pKa: ┄CX LogP: 2.47CX LogD: 2.47Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.92Np Likeness Score: -1.09
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 ]