CABAZITAXEL

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC L01CD04
UNII 51F690397J
EPA CompTox DTXSID40171389

Structure

InChI Key BMQGVNUXMIRLCK-OAGWZNDDSA-N
Smiles CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
InChI
InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H57NO14
Molecular Weight 835.94
AlogP 4.57
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 202.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 60.0

Bioactivity

Mechanism of Action Action Reference
Tubulin inhibitor INHIBITOR DailyMed Wikipedia
Protein: Tubulin
Description: Tubulin beta-4A chain
Organism : Homo sapiens
P04350 ENSG00000104833
Protein: Tubulin
Description: Tubulin beta chain
Organism : Homo sapiens
P07437 ENSG00000196230
Protein: Tubulin
Description: Tubulin alpha-3C chain
Organism : Homo sapiens
P0DPH7 ENSG00000198033
Protein: Tubulin
Description: Tubulin alpha-1B chain
Organism : Homo sapiens
P68363 ENSG00000123416
Protein: Tubulin
Description: Tubulin alpha-4A chain
Organism : Homo sapiens
P68366 ENSG00000127824
Protein: Tubulin
Description: Tubulin beta-4B chain
Organism : Homo sapiens
P68371 ENSG00000188229
Protein: Tubulin
Description: Tubulin beta-3 chain
Organism : Homo sapiens
Q13509 ENSG00000258947
Protein: Tubulin
Description: Tubulin beta-2A chain
Organism : Homo sapiens
Q13885 ENSG00000137267
Protein: Tubulin
Description: Tubulin beta-8 chain
Organism : Homo sapiens
Q3ZCM7 ENSG00000261456
Protein: Tubulin
Description: Tubulin alpha-3E chain
Organism : Homo sapiens
Q6PEY2 ENSG00000152086
Protein: Tubulin
Description: Tubulin alpha-1A chain
Organism : Homo sapiens
Q71U36 ENSG00000167552
Protein: Tubulin
Description: Tubulin alpha-1C chain
Organism : Homo sapiens
Q9BQE3 ENSG00000167553
Protein: Tubulin
Description: Tubulin beta-6 chain
Organism : Homo sapiens
Q9BUF5 ENSG00000176014
Protein: Tubulin
Description: Tubulin beta-2B chain
Organism : Homo sapiens
Q9BVA1 ENSG00000137285
Protein: Tubulin
Description: Tubulin beta-1 chain
Organism : Homo sapiens
Q9H4B7 ENSG00000101162
Assay Description Organism Bioactivity Reference
Cytotoxicity against human A549 cells Homo sapiens 1.48 nM
Growth inhibition of human MES-SA/Dx5 cells after 72 hrs by SRB assay Homo sapiens 15.0 nM
Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compound wash out and subsequently incubated for 70 hrs by Cell Titer Glo assay Homo sapiens 0.26 nM
Cytotoxicity against human A549 cells assessed as inhibition of cell growth measured after 72 hrs by CCK-8 assay Homo sapiens 15.0 nM
Cytotoxicity against human A549/Taxol cells assessed as inhibition of cell growth measured after 72 hrs by CCK-8 assay Homo sapiens 62.5 nM
Cytotoxicity against human KB cells assessed as inhibition of cell growth measured after 72 hrs by CCK-8 assay Homo sapiens 20.0 nM
Cytotoxicity against human KB/VCR cells assessed as inhibition of cell growth measured after 72 hrs by CCK-8 assay Homo sapiens 155.5 nM

Related Entries

Cross References

Resources Reference
ChEBI 63584
ChEMBL CHEMBL1201748
DrugBank DB06772
DrugCentral 4153
FDA SRS 51F690397J
Human Metabolome Database HMDB0015672
Guide to Pharmacology 6798
PharmGKB PA165958401
PubChem 9854073
SureChEMBL SCHEMBL179674
ZINC ZINC000085536932
CONTENTS