BUPARLISIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 0ZM2Z182GD

Structure
InChI Key CWHUFRVAEUJCEF-UHFFFAOYSA-N
Smile Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChI
InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21F3N6O2
Molecular Weight 410.4
AlogP 1.81
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 89.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR PI3-kinase class I inhibitor PubMed
Primary Target
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha
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
- 94-4600 19 199 -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 94-4600 1800 199 -
Enzyme Transferase
- 20-216 130 20 82
Enzyme
- 20-216 130 14000 82

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 3 D001943 ClinicalTrials
Head and Neck Neoplasms 3 D006258 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 2 D015451 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Thymoma 2 D013945 ClinicalTrials
Lymphoma, Mantle-Cell 2 D020522 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Uterine Cervical Neoplasms 2 D002583 ClinicalTrials
Esophageal Neoplasms 2 D004938 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials
Lymphoma, Follicular 1 D008224 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Primary Myelofibrosis 1 D055728 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 1 D016403 ClinicalTrials
Small Cell Lung Carcinoma 1 D055752 ClinicalTrials
Gastrointestinal Stromal Tumors 1 D046152 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 944396-07-0
ChEBI 71954
ChEMBL CHEMBL2017974
DrugBank DB11666
EPA CompTox DTXSID50241486
FDA SRS 0ZM2Z182GD
Guide to Pharmacology 7878
PDB SD5
PubChem 16654980
SureChEMBL SCHEMBL146956
ZINC ZINC000043154039
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