General Information of the Compound
| Compound ID |
CP0451733
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| Compound Name |
(2S)-2-amino-3-(1H-indol-2-yl)-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]propanamide
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| Structure |
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| Formula |
C35H35N9O3
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| Molecular Weight |
629.725
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| Canonical SMILES |
CN1C(=O)N(Cc2cnc(Nc3ccc(C)c(NC(=O)C=C)c3)nc12)c1cc(NC(=O)[C@@H](N)Cc2cc3ccccc3[nH]2)ccc1C
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| InChI |
InChI=1S/C35H35N9O3/c1-5-31(45)41-29-16-24(12-10-20(29)2)40-34-37-18-23-19-44(35(47)43(4)32(23)42-34)30-17-25(13-11-21(30)3)39-33(46)27(36)15-26-14-22-8-6-7-9-28(22)38-26/h5-14,16-18,27,38H,1,15,19,36H2,2-4H3,(H,39,46)(H,41,45)(H,37,40,42)/t27-/m0/s1
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| InChIKey |
JOIOMODRMBDYMI-MHZLTWQESA-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