panulisib   Click here for help

GtoPdb Ligand ID: 9916

Synonyms: example 96 [WO2012007926A1] | P7170
Compound class: Synthetic organic
Comment: Panulisib (P7170) is a potent small-molecule inhibitor of class I PI3K isoforms, mTOR kinase and activin receptor-like kinase 1 (ALK1) [1,3]. It was developed for antiangiogenic efficacy as a novel cancer therapy and has shown efficacy in in vitro and in vivo models of human non-small cell lung cancer [3]. The chemical structure is claimed in Piramal Life Sciences' patent WO2012007926 where it is example 96 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 133.97
Molecular weight 527.18
XLogP 4.73
No. Lipinski's rules broken 0
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Canonical SMILES N#CN=c1n(c2ccc(nc2)C(C#N)(C)C)c2c(n1C)cnc1c2cc(cc1)c1cnc(c(c1)C(F)(F)F)N
Isomeric SMILES N#CN=c1n(c2ccc(nc2)C(C#N)(C)C)c2c(n1C)cnc1c2cc(cc1)c1cnc(c(c1)C(F)(F)F)N
InChI InChI=1S/C27H20F3N9/c1-26(2,13-31)22-7-5-17(11-35-22)39-23-18-8-15(16-9-19(27(28,29)30)24(33)36-10-16)4-6-20(18)34-12-21(23)38(3)25(39)37-14-32/h4-12H,1-3H3,(H2,33,36)
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
9790 panulisib
Synonyms Click here for help
example 96 [WO2012007926A1] | P7170
Database Links Click here for help
CAS Registry No. 1356033-60-7 (source: WHO INN record)
GtoPdb PubChem SID 363894210
PubChem CID 56947515
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