ALPELISIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EM03
UNII 08W5N2C97Q
EPA CompTox DTXSID70153355

Structure

InChI Key STUWGJZDJHPWGZ-LBPRGKRZSA-N
Smiles Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChI
InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22F3N5O2S
Molecular Weight 441.48
AlogP 3.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 101.21
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase p110-alpha subunit inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 3.9-510 - - -
Enzyme
- 3.9-510 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.9-530 - - -
Rattus norvegicus
- 74 - - -

Target Conservation

Protein: PI3-kinase p110-alpha subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879

Cross References

Resources Reference
ChEBI 93752
ChEMBL CHEMBL2396661
DrugBank DB12015
DrugCentral 5328
FDA SRS 08W5N2C97Q
Guide to Pharmacology 7955
PDB 1LT
PubChem 56649450
SureChEMBL SCHEMBL1911869
ZINC ZINC000068198368
CONTENTS