General Information of the Compound
| Compound ID |
CP0447146
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| Compound Name |
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[8-[2-fluoro-6-(3-phenylmethoxyphenoxy)phenyl]octyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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| Structure |
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| Formula |
C53H72FN8O13P
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| Molecular Weight |
1079.174
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1c(F)cccc1Oc1cccc(OCc2ccccc2)c1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(N)=O
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| InChI |
InChI=1S/C53H72FN8O13P/c1-34(2)27-43(58-53(69)46-23-16-26-62(46)36(4)64)50(66)57-44(51(67)59-45(31-63)52(68)60-48(49(55)65)35(3)75-76(70,71)72)28-38-30-56-33-61(38)25-13-8-6-5-7-12-21-41-42(54)22-15-24-47(41)74-40-20-14-19-39(29-40)73-32-37-17-10-9-11-18-37/h9-11,14-15,17-20,22,24,29-30,33-35,43-46,48,63H,5-8,12-13,16,21,23,25-28,31-32H2,1-4H3,(H2,55,65)(H,57,66)(H,58,69)(H,59,67)(H,60,68)(H2,70,71,72)/t35-,43+,44+,45+,46+,48+/m1/s1
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| InChIKey |
STDVQZAYBMZKHW-SMKGIDQESA-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: PT01252, Serine/threonine-protein kinase PLK1
Protein ID: PT01055, Serine/threonine-protein kinase PLK2
Protein ID: PT01079, Serine/threonine-protein kinase PLK3