General Information of the Compound
| Compound ID |
CP0444536
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| Compound Name |
N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
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| Structure |
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| Formula |
C29H35N7OS
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| Molecular Weight |
529.714
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| Canonical SMILES |
CC(Nc1nc(C)nc2cnc(cc12)N1CC[C@@H](C1)NC(C)=O)c1ccc(s1)-c1ccccc1CN(C)C
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| InChI |
InChI=1S/C29H35N7OS/c1-18(26-10-11-27(38-26)23-9-7-6-8-21(23)16-35(4)5)31-29-24-14-28(30-15-25(24)32-19(2)33-29)36-13-12-22(17-36)34-20(3)37/h6-11,14-15,18,22H,12-13,16-17H2,1-5H3,(H,34,37)(H,31,32,33)/t18?,22-/m0/s1
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| InChIKey |
PNABHVNKIIQLRR-YSYXNDDBSA-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