General Information of the Compound
| Compound ID |
CP0451734
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| Compound Name |
(2S)-2-amino-4-methyl-N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]pentanamide
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| Structure |
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| Formula |
C30H36N8O3
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| Molecular Weight |
556.671
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| Canonical SMILES |
CC(C)C[C@H](N)C(=O)Nc1ccc(C)c(c1)N1Cc2cnc(Nc3ccc(C)c(NC(=O)C=C)c3)nc2N(C)C1=O
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| InChI |
InChI=1S/C30H36N8O3/c1-7-26(39)35-24-13-21(10-8-18(24)4)34-29-32-15-20-16-38(30(41)37(6)27(20)36-29)25-14-22(11-9-19(25)5)33-28(40)23(31)12-17(2)3/h7-11,13-15,17,23H,1,12,16,31H2,2-6H3,(H,33,40)(H,35,39)(H,32,34,36)/t23-/m0/s1
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| InChIKey |
MNGSVFLAPSYDBA-QHCPKHFHSA-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