compound 12b [PMID: 31465220]   Click here for help

GtoPdb Ligand ID: 10489

Compound class: Synthetic organic
Comment: Compound 12b is a novel conformationally restricted, potent mTOR inhibitor [1]. Although it is an ATP-competitive inhibitor, its novel chemical scaffold dictates it selectivity.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 102.52
Molecular weight 369.19
XLogP 0.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Nc1ncc(nc1)c1nc(N2CCOCC2C)c2c(n1)N1CCOCC1C2
Isomeric SMILES Nc1ncc(nc1)c1nc(N2CCOC[C@H]2C)c2c(n1)N1CCOC[C@H]1C2
InChI InChI=1S/C18H23N7O2/c1-11-9-26-4-2-24(11)17-13-6-12-10-27-5-3-25(12)18(13)23-16(22-17)14-7-21-15(19)8-20-14/h7-8,11-12H,2-6,9-10H2,1H3,(H2,19,21)/t11-,12-/m1/s1
InChI Key KUZSBKJSGSKPJH-VXGBXAGGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-((R)-4-((R)-3-Methylmorpholino)-5a,6,8,9-tetrahydro-5H-pyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazin-2-yl)pyrazin-2-amine
Database Links Click here for help
GtoPdb PubChem SID 385612248
Search Google for chemical match using the InChIKey KUZSBKJSGSKPJH-VXGBXAGGSA-N
Search Google for chemicals with the same backbone KUZSBKJSGSKPJH
Search UniChem for chemical match using the InChIKey KUZSBKJSGSKPJH-VXGBXAGGSA-N
Search UniChem for chemicals with the same backbone KUZSBKJSGSKPJH