Preferred name
BAPTA
Synonyms
BAPTA tetrapotassium ()
DP-b99 metabolite ()
BAPTA tetrapotassium salt ()
P&D ID
PD018840
CAS
73630-08-7
85233-19-8
Tags
available
nuisance
Structure
SMILES
O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIkey
FTEDXVNDVHYDQW-UHFFFAOYSA-N
MOL
BAPTA
RDKit 2D
34 35 0 0 0 0 0 0 0 0999 V2000
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -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
-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 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 12.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
5 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
26 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
15 10 1 0
25 20 1 0
M END
> <ID>
PD018840
> <Name>
BAPTA
1
5.4
FBA Fructose-bisphosphate aldolase
0
1
0
1
PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
AID 2597
7
Cayman Chemical Bioactives
MedChem Express Bioactive Compound Library
Nuisance compounds in cellular assays
ReFrame library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
7
Cayman Chemical Bioactives
MedChem Express Bioactive Compound Library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
35
ChEMBL CHEMBL1590868
ZINC ZINC000003860554
ChEBI 60888
ChemSpider 94562
CompTox DTXSID30234432
FDA SRS K22DDW77C0
GSRS 88665714-411c-4...
HMDB HMDB0248863
IBM NIH 8453B702E0DEC1A...
PubChem TPS 14985044
Reactome 94562
(calculated by RDKit )
Molecular Weight
476.14
Hydrogen Bond Acceptors
8
Hydrogen Bond Donors
4
Rotatable Bonds
15
Ring Count
2
Aromatic Ring Count
2
cLogP
1.1
TPSA
174.14
Fraction CSP3
0.27
Chiral centers
0.0
Largest ring
6.0
QED
0.27
1
Chelation
Cell-impermeable
Nuisance compounds
(extracted from source data)
Target
Reactive Oxygen Species
Ca2+?chelator
Phospholipase
Calcium Channel
Pathway
NF-¦ÊB
Immunology/Inflammation
Metabolic Enzyme/Protease
