gedatolisib   

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key DWZAEMINVBZMHQ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
International Nonproprietary Names
INN number INN
9984 gedatolisib
Synonyms
PF-05212384 | PKI 587 | PKI-587
Database Links
CAS Registry No. 1197160-78-3
ChEMBL Ligand CHEMBL592445
GtoPdb PubChem SID 249565623
PubChem CID 44516953
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Tocris
PF 05212384
Cat. No. 4823