idelalisib   

GtoPdb Ligand ID: 6741

Synonyms: CAL-101/CAL101 | GS-1101 | Zydelig®
idelalisib is an approved drug (FDA & EMA (2014))
Compound class: Synthetic organic
Comment: Idelalisib is highly selective and potent oral inhibitor of phosphoinositide 3-kinase (PI3K) δ.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 100.86
Molecular weight 415.16
XLogP 4.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1ncnc2c1[nH]cn2
Isomeric SMILES CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1ncnc2c1[nH]cn2
InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChI Key IFSDAJWBUCMOAH-HNNXBMFYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA & EMA (2014))
IUPAC Name
5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
International Nonproprietary Names
INN number INN
9624 idelalisib
Synonyms
CAL-101/CAL101 | GS-1101 | Zydelig®
Database Links
CAS Registry No. 870281-82-6 (source: SciFinder)
ChEMBL Ligand CHEMBL2216870
DrugCentral Ligand 4878
GtoPdb PubChem SID 178103352
PubChem CID 11625818
RCSB PDB Ligand 40L
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Wikipedia Idelalisib