BIMIRALISIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6Z3QHB00LB

Structure
InChI Key ADGGYDAFIHSYFI-UHFFFAOYSA-N
Smile Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChI
InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20F3N7O2
Molecular Weight 411.39
AlogP 1.21
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 102.52
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 89-205 12 62-62 -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 89-205 12 62-62 -
Enzyme Transferase
- 33-136 11 17-17 13.03
Enzyme
- 33-136 11 62-62 13.03
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -6.25-6.52
Other cytosolic protein
- 139 - - -
Unclassified protein
- 139 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lymphoma, Non-Hodgkin 2 D008228 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Keratosis, Actinic 2 D055623 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 1225037-39-7
ChEMBL CHEMBL4084907
DrugBank DB14846
FDA SRS 6Z3QHB00LB
Guide to Pharmacology 8383
PDB A3W
PubChem 58507717
SureChEMBL SCHEMBL1309049
ZINC ZINC000068203488
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