General Information of the Compound
| Compound ID |
CP0473023
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| Compound Name |
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-methoxyprop-2-enoyl)piperazin-2-yl]acetonitrile
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| Structure |
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| Formula |
C33H38ClN7O3
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| Molecular Weight |
616.166
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| Canonical SMILES |
COC(=C)C(=O)N1CCN(C[C@@H]1CC#N)c1nc(OC[C@@H]2CCCN2C)nc2CN(CCc12)c1cccc2cccc(Cl)c12
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| InChI |
InChI=1S/C33H38ClN7O3/c1-22(43-3)32(42)41-18-17-40(19-24(41)12-14-35)31-26-13-16-39(29-11-5-8-23-7-4-10-27(34)30(23)29)20-28(26)36-33(37-31)44-21-25-9-6-15-38(25)2/h4-5,7-8,10-11,24-25H,1,6,9,12-13,15-21H2,2-3H3/t24-,25-/m0/s1
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| InChIKey |
DFGKZGMPZJULDC-DQEYMECFSA-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