Preferred name
OMEPRAZOLE SULFONE
Synonyms
Omeprazole sulphone ()
Omeprazole sulfone-d3 ()
P&D ID
PD017322
CAS
88546-55-8
2749628-17-7
Tags
available
SMILES
COc1ccc2[nH]c(S(=O)(=O)Cc3ncc(C)c(OC)c3C)nc2c1
InChI
InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
InChIkey
IXEQEYRTSRFZEO-UHFFFAOYSA-N
MOL
OMEPRAZOLE SULFONE
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 0.3119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 2.5537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1731 1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 3.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7221 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3202 3.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6192 2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6192 1.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9182 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3202 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3202 -1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 -1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 1.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7221 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 2.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 2 0
9 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
18 21 2 0
21 22 1 0
8 23 2 0
23 24 1 0
24 25 2 0
25 3 1 0
24 6 1 0
21 13 1 0
M END
> <ID>
PD017322
> <Name>
OMEPRAZOLE SULFONE
1
4.46
CYP2C9 Cytochrome P450 2C9
6
1
6
Aspirin ADME
CYP2C9
Biosynthesis of maresin-like SPMs
CYP2C9
CYP2E1 reactions
CYP2C9
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
CYP2C9
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
CYP2C9
Xenobiotics
CYP2C9
1
2004
Conformer- and alignment-independent model for predicting structurally diverse competitive CYP2C9 inhibitors.
Afzelius L, Zamora I et al. J. Med. Chem.
4
Mcule
MedChem Express Bioactive Compound Library
27
ChEMBL CHEMBL1344
ZINC ZINC000013559434
ACToR 88546-55-8
BindingDB 50139805
ChEBI 166518
ChemicalBook CB8505783
ChemSpider 128709
COCONUT CNP0580719.0
CompTox DTXSID40237116
eMolecules 10502642
FDA SRS 76X040Z74O
GSRS 39b9faff-0cf8-4...
IBM NIH 56A35FEB6A1C38A...
Mcule MCULE-5976403046
MolPort MolPort-003-849-706 MolPort-039-344-038 Molport-039-344-038 Molport-003-849-706 MolPort-046-856-694 Molport-046-856-694
Nikkaji J516.086C
PubChem TPS 14828315
SureChEMBL SCHEMBL2340649
(calculated by RDKit )
Molecular Weight
361.11
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
1
Rotatable Bonds
5
Ring Count
3
Aromatic Ring Count
3
cLogP
2.57
TPSA
94.17
Fraction CSP3
0.29
Chiral centers
0.0
Largest ring
6.0
QED
0.75
0
No structural alerts detected
(extracted from source data)
Pathway
Metabolic Enzyme/Protease
Target
Drug Metabolite