General Information of the Compound
Compound ID
CP0500901
Compound Name
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(8-phenyloctanoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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Structure
Formula
C39H64N7O12P
Molecular Weight
853.952
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CCCNC(=O)CCCCCCCc1ccccc1)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/C39H64N7O12P/c1-25(2)23-30(43-39(54)32-19-14-22-46(32)27(4)48)37(52)42-29(18-13-21-41-33(49)20-12-7-5-6-9-15-28-16-10-8-11-17-28)36(51)44-31(24-47)38(53)45-34(35(40)50)26(3)58-59(55,56)57/h8,10-11,16-17,25-26,29-32,34,47H,5-7,9,12-15,18-24H2,1-4H3,(H2,40,50)(H,41,49)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H2,55,56,57)/t26-,29+,30+,31+,32+,34+/m1/s1
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InChIKey
LNHXIPPBAPMRIE-AYTHIJHQSA-N
Physicochemical Property
logP
0.4377
Rotatable Bonds
27
Heavy Atom Count
59
Polar Areas
295.89
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
10
Complexity
59

"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: 71454309
SID: 163523853
ChEMBL ID
CHEMBL2207840
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
CL000050 HEK293-A Homo sapiens (Human)  1
1
IC50 = 170 nM
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