General Information of the Compound
Compound ID
CP0575013
Compound Name
methyl (2S)-2-[[(3S,6S,9S,17R,20S)-9-[[3-[2-(dimethylamino)ethoxy]benzoyl]amino]-6-(hydroxymethyl)-2,5,8,12-tetraoxo-3-[(1R)-1-phosphonooxyethyl]-16-oxa-1,4,7,13-tetrazabicyclo[15.3.0]icosane-20-carbonyl]amino]-4-methylpentanoate
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Structure
Formula
C37H58N7O15P
Molecular Weight
871.879
Canonical SMILES
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cccc(OCCN(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(=O)N12
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InChI
InChI=1S/C37H58N7O15P/c1-21(2)18-26(37(52)56-6)40-35(50)28-11-13-30-44(28)36(51)31(22(3)59-60(53,54)55)42-34(49)27(20-45)41-33(48)25(10-12-29(46)38-14-16-58-30)39-32(47)23-8-7-9-24(19-23)57-17-15-43(4)5/h7-9,19,21-22,25-28,30-31,45H,10-18,20H2,1-6H3,(H,38,46)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H2,53,54,55)/t22-,25+,26+,27+,28+,30-,31+/m1/s1
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InChIKey
CUZJQWWMSFSQQO-PIWOXJGESA-N
Physicochemical Property
logP
-1.8673
Rotatable Bonds
15
Heavy Atom Count
60
Polar Areas
300.8
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
14
Complexity
60

"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: 166628573
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 = 1920 nM
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