General Information of the Compound
| Compound ID |
CP0454691
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| Compound Name |
(3S)-3-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one
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| Structure |
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| Formula |
C28H31F2N9O2
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| Molecular Weight |
563.613
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| Canonical SMILES |
N[C@@H](CC(=O)N1CCN(CC1)c1nc(nc(n1)-n1c(nc2ccccc12)C(F)F)N1CCOCC1)c1ccccc1
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| InChI |
InChI=1S/C28H31F2N9O2/c29-24(30)25-32-21-8-4-5-9-22(21)39(25)28-34-26(33-27(35-28)38-14-16-41-17-15-38)37-12-10-36(11-13-37)23(40)18-20(31)19-6-2-1-3-7-19/h1-9,20,24H,10-18,31H2/t20-/m0/s1
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| InChIKey |
UXQAGPOOUBBLKL-FQEVSTJZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Protein ID: PT00999, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform