PATUPILONE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII UEC0H0URSE
EPA CompTox DTXSID4046862

Structure

InChI Key QXRSDHAAWVKZLJ-PVYNADRNSA-N
Smiles C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChI
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H41NO6S
Molecular Weight 507.69
AlogP 4.48
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 109.25
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Tubulin stabiliser STABILISER PubMed PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Structural protein
- 3.5 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
10 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4-5.2 0.0236-220 - - 0
Mus musculus
- 0.75-2.75 - - -
Rattus norvegicus
10 - - - -
Sus scrofa
670 - - - -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEBI 31550
ChEMBL CHEMBL94657
DrugBank DB03010
FDA SRS UEC0H0URSE
KEGG C12154
PDB EPB
PubChem 448013
SureChEMBL SCHEMBL3808
ZINC ZINC000003951737
CONTENTS