ONALESPIB

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Synonyms
Status
Molecule Category Free-form
UNII Q7Y33N57ZZ
EPA CompTox DTXSID80238485

Structure

InChI Key IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Smiles CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChI
InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H31N3O3
Molecular Weight 409.53
AlogP 3.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 67.25
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Heat shock protein HSP90 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 7-42
Other cytosolic protein
- 13-350 - - 91.02-100
Other membrane protein
- 13-22 - - 100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 13-20 - - 100-100
Homo sapiens
- 11-440 - - 7-100

Target Conservation

Protein: Heat shock protein HSP90
Description: Heat shock protein HSP 90-alpha
Organism : Homo sapiens
P07900 ENSG00000080824
Protein: Heat shock protein HSP90
Description: Heat shock protein HSP 90-beta
Organism : Homo sapiens
P08238 ENSG00000096384

Cross References

Resources Reference
ChEBI 140592
ChEMBL CHEMBL1214827
DrugBank DB06306
FDA SRS Q7Y33N57ZZ
PDB XJX
PubChem 11955716
SureChEMBL SCHEMBL382780
ZINC ZINC000043208226
CONTENTS