General Information of the Compound
| Compound ID |
CP0540855
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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-[4-(2-hydroxyethyl)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 |
C42H67N8O12P
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| Molecular Weight |
907.016
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccc(CCO)cc1)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/C42H67N8O12P/c1-27(2)22-33(46-42(58)36-13-11-20-50(36)29(4)53)39(55)45-34(40(56)47-35(25-52)41(57)48-37(38(43)54)28(3)62-63(59,60)61)23-32-24-44-26-49(32)19-10-8-6-5-7-9-12-30-14-16-31(17-15-30)18-21-51/h14-17,24,26-28,33-37,51-52H,5-13,18-23,25H2,1-4H3,(H2,43,54)(H,45,55)(H,46,58)(H,47,56)(H,48,57)(H2,59,60,61)/t28-,33+,34+,35+,36+,37+/m1/s1
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| InChIKey |
KSMYGTHXVJXRTI-UONILZFISA-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