General Information of the Compound
Compound ID
CP0408957
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-phenoxyphenyl)octyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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Structure
Formula
C46H66FN8O12P
Molecular Weight
973.05
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1c(F)cccc1Oc1ccccc1)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/C46H66FN8O12P/c1-29(2)24-36(51-46(62)39-20-15-23-55(39)31(4)57)43(59)50-37(44(60)52-38(27-56)45(61)53-41(42(48)58)30(3)67-68(63,64)65)25-32-26-49-28-54(32)22-13-8-6-5-7-12-18-34-35(47)19-14-21-40(34)66-33-16-10-9-11-17-33/h9-11,14,16-17,19,21,26,28-30,36-39,41,56H,5-8,12-13,15,18,20,22-25,27H2,1-4H3,(H2,48,58)(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H2,63,64,65)/t30-,36+,37+,38+,39+,41+/m1/s1
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InChIKey
XDRHCUWKZRZSEP-CQKJNDIKSA-N
Physicochemical Property
logP
2.9119
Rotatable Bonds
28
Heavy Atom Count
68
Polar Areas
293.84
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
12
Complexity
68

"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).

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PubChem ID
CID: 134143682
ChEMBL ID
CHEMBL3956625
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01252, Serine/threonine-protein kinase PLK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  3
1
IC50 = 6.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 66 nM
   TI
   LI
   LO
   TS
3
IC50 = 127 nM
   TI
   LI
   LO
   TS
Protein ID: PT01055, Serine/threonine-protein kinase PLK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 290 nM
   TI
   LI
   LO
   TS
Protein ID: PT01079, Serine/threonine-protein kinase PLK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 1450 nM
   TI
   LI
   LO
   TS