General Information of the Compound
Compound ID
CP0952871
Compound Name
1-(1-((S)-1-((3R,5S)-3,5-dimethylpiperazin-1-yl)-1-oxopropan-2-yl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
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Structure
Formula
C21H31N5O2
Molecular Weight
385.512
Canonical SMILES
C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@H](C)N1
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InChI
InChI=1S/C21H31N5O2/c1-14-12-25(13-15(2)22-14)20(27)16(3)24-10-8-17(9-11-24)26-19-7-5-4-6-18(19)23-21(26)28/h4-7,14-17,22H,8-13H2,1-3H3,(H,23,28)/t14-,15+,16-/m0/s1
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InChIKey
LWPPVRZWNRKLJH-XHSDSOJGSA-N
Physicochemical Property
logP
1.5638
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
73.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 166631512
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: PT01943, Phospholipase D1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 40 nM
   TI
   LI
   LO
   TS
Protein ID: PT01153, Phospholipase D2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 200 nM
   TI
   LI
   LO
   TS