gedatolisib   Click here for help

GtoPdb Ligand ID: 7940

Synonyms: PF-05212384 | PKI 587 | PKI-587
Compound class: Synthetic organic
Comment: Gedatolisib is an orally bioavailable small molecule inhibitor of phosphatidylinositol 3 kinase (PI3K) and mammalian target of rapamycin (mTOR) with potential antineoplastic activity [1-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 128.29
Molecular weight 615.33
XLogP 2.65
No. Lipinski's rules broken 1
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Canonical SMILES O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)N(C)C
Isomeric SMILES O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)N(C)C
InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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
9984 gedatolisib
Synonyms Click here for help
PF-05212384 | PKI 587 | PKI-587
Database Links Click here for help
CAS Registry No. 1197160-78-3
ChEMBL Ligand CHEMBL592445
GtoPdb PubChem SID 249565623
PubChem CID 44516953
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PF 05212384
Cat. No. 4823