Structure

InChI Key NDAZATDQFDPQBD-UHFFFAOYSA-N
Smiles CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChI
InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31N3O5
Molecular Weight 465.55
AlogP 4.13
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 108.06
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Heat shock protein HSP90 inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 12 - - -
Homo sapiens
7 1-657 - 2-16 12-49.8
Human immunodeficiency virus 1
- 66.25 - - 88.35

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
CAS NUMBER 747412-49-3
ChEBI 83656
ChEMBL CHEMBL252164
FDA SRS C6V1DAR5EB
Guide to Pharmacology 9261
PDB 2GJ
PubChem 135539077
SureChEMBL SCHEMBL892205
ZINC ZINC000100015656