BIIB021

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Synonyms
Status
Molecule Category Free-form
UNII 851B9FQ7Q0
EPA CompTox DTXSID601025952

Structure

InChI Key QULDDKSCVCJTPV-UHFFFAOYSA-N
Smiles COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChI
InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15ClN6O
Molecular Weight 318.77
AlogP 2.13
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 91.74
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Heat shock protein HSP90 inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase
- - - - 87
Other cytosolic protein
38 5.1-535 1.7 1.7-62 96.1
Other membrane protein
- 124 - 176 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 124 - - -
Caulobacter vibrioides
- - - - 87
Homo sapiens
38 17-535 - 1.7-176 51.28-96.1

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 848695-25-0
ChEBI 90687
ChEMBL CHEMBL467399
DrugBank DB12359
FDA SRS 851B9FQ7Q0
Guide to Pharmacology 9258
PDB 94M
PubChem 16736529
SureChEMBL SCHEMBL1791028
ZINC ZINC000014974583
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