EPOTHILONE D

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: T0358E0YUF

Structure
InChI Key XOZIUKBZLSUILX-GIQCAXHBSA-N
Smile C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChI
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H41NO5S
Molecular Weight 491.69
AlogP 5.27
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 96.72
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

Action Mechanism of Action Reference
STABILISER Tubulin stabiliser
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 9.083
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -9.51--1.46
Structural protein
- - - - 43.3

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 189453-10-9
ChEBI 29579
ChEMBL CHEMBL96172
DrugBank DB01873
EPA CompTox DTXSID70880053
FDA SRS T0358E0YUF
KEGG C12039
PDB EPD
PubChem 447865
SureChEMBL SCHEMBL4415
ZINC ZINC000003951739
CONTENTS