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.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
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