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4-(tert-butyl)-N-(1,2,8-trihydroxy-9-oxo-9H-xanthen-3-yl)benzenesulfonamide ID: ALA4225083
PubChem CID: 145968759
Max Phase: Preclinical
Molecular Formula: C23H21NO7S
Molecular Weight: 455.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2cc3oc4cccc(O)c4c(=O)c3c(O)c2O)cc1
Standard InChI: InChI=1S/C23H21NO7S/c1-23(2,3)12-7-9-13(10-8-12)32(29,30)24-14-11-17-19(22(28)20(14)26)21(27)18-15(25)5-4-6-16(18)31-17/h4-11,24-26,28H,1-3H3
Standard InChI Key: RIZSKCOIMBFADC-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
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41.0783 -18.8449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41.4867 -18.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.4061 -18.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4049 -18.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1130 -19.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1112 -17.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8198 -18.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8186 -18.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5287 -19.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.5311 -17.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2457 -18.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2445 -18.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9538 -19.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6648 -18.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6621 -18.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9522 -17.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5311 -16.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.9499 -16.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.3684 -17.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.3731 -19.2546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.7885 -19.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1087 -16.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.7875 -20.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4969 -20.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2060 -20.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2013 -19.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4913 -18.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9153 -20.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9185 -21.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6214 -20.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6195 -20.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
8 11 1 0
9 10 1 0
10 13 1 0
12 11 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
11 18 2 0
17 19 1 0
16 20 1 0
15 21 1 0
21 2 1 0
2 22 1 0
7 23 1 0
22 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 22 1 0
26 29 1 0
29 30 1 0
29 31 1 0
29 32 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 455.49Molecular Weight (Monoisotopic): 455.1039AlogP: 4.16#Rotatable Bonds: 3Polar Surface Area: 137.07Molecular Species: NEUTRALHBA: 7HBD: 4#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.76CX Basic pKa: ┄CX LogP: 6.03CX LogD: 5.36Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.27Np Likeness Score: -0.10
References 1. Wang P, Jiang L, Cao Y, Zhang X, Chen B, Zhang S, Huang K, Ye D, Zhou L.. (2018) Xanthone derivatives as phosphoglycerate mutase 1 inhibitors: Design, synthesis, and biological evaluation., 26 (8): [PMID:29530347 ] [10.1016/j.bmc.2018.02.044 ]