BRYOSTATIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 37O2X55Y9E

Structure
InChI Key MJQUEDHRCUIRLF-TVIXENOKSA-N
Smile CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChI
InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H68O17
Molecular Weight 905.04
AlogP 4.28
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 240.11
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 64.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - 1 -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - - 0-1 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Myelodysplastic Syndromes 2 D009190 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Alzheimer Disease 2 D000544 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Kidney Neoplasms 2 D007680 ClinicalTrials
Uterine Cervical Neoplasms 2 D002583 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Burkitt Lymphoma 1 D002051 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 1 D016403 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 1 D054198 ClinicalTrials
Lymphoma, AIDS-Related 1 D016483 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Lymphoma, Mantle-Cell 1 D020522 ClinicalTrials
HIV Infections 1 D015658 ClinicalTrials
Lymphoma, Follicular 1 D008224 ClinicalTrials
Leukemia, Lymphoid 1 D007945 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 88353
ChEMBL CHEMBL449158
EPA CompTox DTXSID8046876
FDA SRS 37O2X55Y9E
SureChEMBL SCHEMBL182960
ZINC ZINC000169357315
CONTENTS