TAPOTOCLAX

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Synonyms
Status
Molecule Category Free-form
UNII 97W7N9T08G

Structure

InChI Key JQNINBDKGLWYMU-GEAQBIRJSA-N
Smiles CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChI
InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H41ClN2O5S
Molecular Weight 613.22
AlogP 5.9
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 84.94
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
- - - 700-950 -
Other cytosolic protein
- 0.3 - 0.06-0.076 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3-16 - 0.06-950 -
Mus musculus
- - - - 75

Cross References

Resources Reference
ChEMBL CHEMBL4446378
FDA SRS 97W7N9T08G
SureChEMBL SCHEMBL17550216
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