DS-7423   Click here for help

GtoPdb Ligand ID: 12616

Synonyms: DS7423
Compound class: Synthetic organic
Comment: DS-7423 is an orally bioavailable PI3K/mTOR inhibitor [1]. It was developed for anti-tumour potential.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 127.08
Molecular weight 520.51
XLogP 0.83
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES C[C@@H]1CN(CCN1C(=O)C)C2=NC3=C(N=C(C4=CN=C(N)N=C4)N=C3N5CCOCC5)N2CC(F)(F)F
Isomeric SMILES C[C@@H]1CN(CCN1C(=O)C)C2=NC3=C(N2CC(F)(F)F)N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N
InChI InChI=1S/C22H27F3N10O2/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28)/t13-/m1/s1
InChI Key SOJJMSYMCLIQCZ-CYBMUJFWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone
Synonyms Click here for help
DS7423
Database Links Click here for help
GtoPdb PubChem SID 479821406
PubChem CID 45378170
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