BIIB021

Search structure
Synonyms:
94M
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 851B9FQ7Q0

Structure
InChI Key QULDDKSCVCJTPV-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Heat shock protein HSP90 inhibitor
Primary Target
coactivator associated arginine methyltransferase 1
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group
276 - - - -
Enzyme Kinase Protein Kinase
276 - - - 87
Enzyme Transferase
310 - - - 17.72-28.11
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -23.06--3.26
Other cytosolic protein
276 5.1-56800 140-180 1.7-26 96.1
Other membrane protein
- 124 - 176 -
Unclassified protein
276 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 2 D001943 ClinicalTrials
Gastrointestinal Stromal Tumors 2 D046152 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials

Related Entries

Scaffolds

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
CONTENTS