acalisib   Click here for help

GtoPdb Ligand ID: 10096

Synonyms: CAL-120 | GS-9820
Compound class: Synthetic organic
Comment: Acalisib (GS9820) is a PI3Kδ inhibitor [2] that is being investigated for anti-neoplastic and immunomodulatory potential.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 100.86
Molecular weight 401.14
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Fc1ccc2c(c1)c(=O)n(c(n2)C(Nc1ncnc2c1[nH]cn2)C)c1ccccc1
Isomeric SMILES Fc1ccc2c(c1)c(=O)n(c(n2)[C@@H](Nc1ncnc2c1[nH]cn2)C)c1ccccc1
InChI InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChI Key DOCINCLJNAXZQF-LBPRGKRZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
International Nonproprietary Names Click here for help
INN number INN
9812 acalisib
Synonyms Click here for help
CAL-120 | GS-9820
Database Links Click here for help
BindingDB Ligand 217352
CAS Registry No. 870281-34-8 (source: WHO INN record)
GtoPdb PubChem SID 381118806
PubChem CID 11618268
Search Google for chemical match using the InChIKey DOCINCLJNAXZQF-LBPRGKRZSA-N
Search Google for chemicals with the same backbone DOCINCLJNAXZQF
Search PubMed clinical trials acalisib
Search PubMed titles acalisib
Search PubMed titles/abstracts acalisib
Search UniChem for chemical match using the InChIKey DOCINCLJNAXZQF-LBPRGKRZSA-N
Search UniChem for chemicals with the same backbone DOCINCLJNAXZQF