NEMIRALISIB

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Synonyms
Status
Molecule Category Free-form
UNII OEP8JJ3OZR

Structure

InChI Key MCIDWGZGWVSZMK-UHFFFAOYSA-N
Smiles CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
InChI
InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N6O
Molecular Weight 440.55
AlogP 4.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 76.98
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase p110-delta subunit inhibitor INHIBITOR PubMed Other ClinicalTrials
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - 0.1259 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.1259 -

Target Conservation

Protein: PI3-kinase p110-delta subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608

Cross References

Resources Reference
ChEMBL CHEMBL2216859
DrugBank DB16253
FDA SRS OEP8JJ3OZR
Guide to Pharmacology 9425
PDB VVX
PubChem 49784002
SureChEMBL SCHEMBL109919
ZINC ZINC000095564436
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