General Information of the Compound
Compound ID
CP0447146
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
Formula
C53H72FN8O13P
Molecular Weight
1079.174
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
Physicochemical Property
logP
4.4909
Rotatable Bonds
31
Heavy Atom Count
76
Polar Areas
303.07
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
13
Complexity
76

"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: 137648535
ChEMBL ID
CHEMBL4080819
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)  2
1
IC50 = 11.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 862 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 = 3500 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 = 29500 nM
   TI
   LI
   LO
   TS