General Information of the Compound
| Compound ID |
CP0540037
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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-phenylmethoxyethyl)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 |
C49H73N8O12P
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| Molecular Weight |
997.141
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccc(CCOCc2ccccc2)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/C49H73N8O12P/c1-33(2)27-40(53-49(64)43-18-14-25-57(43)35(4)59)46(61)52-41(47(62)54-42(30-58)48(63)55-44(45(50)60)34(3)69-70(65,66)67)28-39-29-51-32-56(39)24-13-8-6-5-7-10-15-36-19-21-37(22-20-36)23-26-68-31-38-16-11-9-12-17-38/h9,11-12,16-17,19-22,29,32-34,40-44,58H,5-8,10,13-15,18,23-28,30-31H2,1-4H3,(H2,50,60)(H,52,61)(H,53,64)(H,54,62)(H,55,63)(H2,65,66,67)/t34-,40+,41+,42+,43+,44+/m1/s1
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| InChIKey |
WQQABBZFVHSXMU-FWZUBCPGSA-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