ipatasertib   Click here for help

GtoPdb Ligand ID: 7887

Synonyms: GDC-0068
PDB Ligand
Compound class: Synthetic organic
Comment: Ipatasertib is an inhibitor of the AKT family of protein kinases [1]. The synthesis of ipatasertib is described in patent WO2008006040 [2] and [1] where it is compound 28 (the Supporting Information for this article contains activity data for compound 28 against a full kinase screening panel). This compound is also represented on PubChem by CID 23649210.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 81.59
Molecular weight 457.22
XLogP 2.75
No. Lipinski's rules broken 0
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Canonical SMILES CC(NCC(C(=O)N1CCN(CC1)c1ncnc2c1C(C)CC2O)c1ccc(cc1)Cl)C
Isomeric SMILES CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)c1ccc(cc1)Cl)C
InChI InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/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
9633 ipatasertib
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Database Links Click here for help
CAS Registry No. 1001264-89-6
ChEMBL Ligand CHEMBL2177390
GtoPdb PubChem SID 249565578
PubChem CID 24788740
Search Google for chemical match using the InChIKey GRZXWCHAXNAUHY-NSISKUIASA-N
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SynPHARM 80753 (in complex with AKT serine/threonine kinase 1)
UniChem Compound Search for chemical match using the InChIKey GRZXWCHAXNAUHY-NSISKUIASA-N
UniChem Connectivity Search for chemical match using the InChIKey GRZXWCHAXNAUHY-NSISKUIASA-N