umbralisib   Click here for help

GtoPdb Ligand ID: 8916

Synonyms: example A1 [US2014011819] | RP-5264 | RP5264 | TGR-1202 | TGR1202 | Ukoniq®
Approved drug Immunopharmacology Ligand
umbralisib is an approved drug (FDA (2021))
Compound class: Synthetic organic
Comment: Umbralisib (TGR-1202; RP5264,) is an orally available, selective inhibitor of the δ isoform of phosphoinositide 3-kinase (PI3K) [1,3,5], that was developed by TG Therapeutics for the treatment of several B cell malignancies. It also inhibits casein kinase-1ε [2]. For clinical application umbralisib is formulated as the tosylate salt.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 109.06
Molecular weight 571.18
XLogP 8.24
No. Lipinski's rules broken 1
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Canonical SMILES CC(Oc1ccc(cc1F)c1nn(c2c1c(N)ncn2)C(c1oc2ccc(cc2c(=O)c1c1cccc(c1)F)F)C)C
Isomeric SMILES CC(Oc1ccc(cc1F)c1nn(c2c1c(N)ncn2)[C@H](c1oc2ccc(cc2c(=O)c1c1cccc(c1)F)F)C)C
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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2021))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10350 umbralisib
Synonyms Click here for help
example A1 [US2014011819] | RP-5264 | RP5264 | TGR-1202 | TGR1202 | Ukoniq®
Database Links Click here for help
CAS Registry No. 1532533-67-7 (source: PubChem)
ChEMBL Ligand CHEMBL3948730
DrugCentral Ligand 5441
GtoPdb PubChem SID 310264697
PubChem CID 72950888
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