UMBRALISIB

Search structure
Synonyms:
Status: Approved (2021)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 38073MQB2A

Structure
InChI Key IUVCFHHAEHNCFT-INIZCTEOSA-N
Smile CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F
InChI
InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H24F3N5O3
Molecular Weight 571.56
AlogP 6.66
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 109.06
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 42.0

Pharmacology

Primary Target
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 6-48 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Lymphocytic, Chronic, B-Cell 2 D015451 ClinicalTrials
Hodgkin Disease 2 D006689 ClinicalTrials
Waldenstrom Macroglobulinemia 2 D008258 ClinicalTrials
Lymphoma, Mantle-Cell 2 D020522 ClinicalTrials
Lymphoma, Follicular 2 D008224 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 2 D016403 ClinicalTrials
Lymphoma, Follicular 2 D008224 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1532533-67-7
ChEMBL CHEMBL3948730
DrugBank DB14989
FDA SRS 38073MQB2A
Guide to Pharmacology 8916
PubChem 72950888
SureChEMBL SCHEMBL15557416
ZINC ZINC000141831516
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