Structure

InChI Key AQTQHPDCURKLKT-JKDPCDLQSA-N
Smile CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChI
InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H58N4O14S
Molecular Weight 923.05
AlogP 3.52
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 171.17
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 60.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tubulin inhibitor PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 11

Metabolites

visNetwork

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Precursor T-Cell Lymphoblastic Leukemia-Lymphoma 3 D054218 ClinicalTrials
Brain Neoplasms 3 D001932 ClinicalTrials
Astrocytoma 3 D001254 ClinicalTrials
Sarcoma, Kaposi 3 D012514 ClinicalTrials
Central Nervous System Neoplasms 3 D016543 ClinicalTrials
Mesenchymoma 3 D008637 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Kidney Neoplasms 3 D007680 ClinicalTrials
Uterine Cervical Neoplasms 3 D002583 ClinicalTrials
Lung Neoplasms 3 D008175 ClinicalTrials
Hodgkin Disease 3 D006689 ClinicalTrials
Lymphoma, Follicular 3 D008224 ClinicalTrials
Leukemia-Lymphoma, Adult T-Cell 3 D015459 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Leukemia, Biphenotypic, Acute 3 D015456 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 3 D015451 ClinicalTrials
Lymphoma, Follicular 3 D008224 ClinicalTrials
Hodgkin Disease 3 D006689 ClinicalTrials
Leukemia, Biphenotypic, Acute 3 D015456 ClinicalTrials
Lymphoma, T-Cell, Peripheral 3 D016411 ClinicalTrials
Rhabdomyosarcoma, Alveolar 3 D018232 ClinicalTrials
Carcinoma 3 D002277 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 3 D016403 ClinicalTrials
Rhabdomyosarcoma, Embryonal 3 D018233 ClinicalTrials
Leukemia 3 D007938 ClinicalTrials
Lymphoma 3 D008223 ClinicalTrials
Mesothelioma 3 D008654 ClinicalTrials
Neoplasms 3 D009369 ClinicalTrials
Neuroblastoma 3 D009447 ClinicalTrials
Sarcoma 3 D012509 ClinicalTrials
Multiple Myeloma 3 D009101 ClinicalTrials
Rhabdomyosarcoma 3 D012208 ClinicalTrials
Medulloblastoma 3 D008527 ClinicalTrials
Neuroectodermal Tumors, Primitive 3 D018242 ClinicalTrials
Lymphoma, Non-Hodgkin 3 D008228 ClinicalTrials
Head and Neck Neoplasms 3 D006258 ClinicalTrials
Hepatoblastoma 3 D018197 ClinicalTrials
Lymphoma, Mantle-Cell 3 D020522 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Wilms Tumor 3 D009396 ClinicalTrials
Retinoblastoma 3 D012175 ClinicalTrials
Lymphoma, Large-Cell, Anaplastic 2 D017728 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Lymphoma, AIDS-Related 2 D016483 ClinicalTrials
Burkitt Lymphoma 2 D002051 ClinicalTrials
Neuroectodermal Tumors, Primitive, Peripheral 2 D018241 ClinicalTrials
Neurofibromatosis 1 2 D009456 ClinicalTrials
Blast Crisis 2 D001752 ClinicalTrials
Sarcoma, Ewing 2 D012512 ClinicalTrials
Acquired Immunodeficiency Syndrome 2 D000163 ClinicalTrials
Lymphohistiocytosis, Hemophagocytic 2 D051359 ClinicalTrials
Leukemia, Lymphoid 1 D007945 ClinicalTrials
Hematologic Diseases 1 D006402 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Waldenstrom Macroglobulinemia 1 D008258 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Blood and lymphatic system disorders
14.97
Infections and infestations
12.45
General disorders and administration site conditions
11.47
Nervous system disorders
8.79
Gastrointestinal disorders
6.42
Respiratory, thoracic and mediastinal disorders
6.07
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
5.64
Injury, poisoning and procedural complications
4.34
Vascular disorders
4.33
Investigations
3.57
Metabolism and nutrition disorders
3.28
Hepatobiliary disorders
3.04
Cardiac disorders
2.72
Musculoskeletal and connective tissue disorders
2.58
Skin and subcutaneous tissue disorders
2.38

Cross References

Resources Reference
ChEBI 79401
ChEMBL CHEMBL501867
EPA CompTox DTXSID8044331
FDA SRS T5IRO3534A
KEGG C13974
PubChem 5388992
SureChEMBL SCHEMBL3710
ZINC ZINC85537024