General Information of the Compound
Compound ID
CP0338507
Compound Name
4-[(2R)-4-cyclopropylpiperazine-2-carbonyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
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Structure
Formula
C19H25Cl2N5O2
Molecular Weight
426.348
Canonical SMILES
Clc1ccc(NC(=O)N2CCN(CC2)C(=O)[C@H]2CN(CCN2)C2CC2)cc1Cl
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InChI
InChI=1S/C19H25Cl2N5O2/c20-15-4-1-13(11-16(15)21)23-19(28)25-9-7-24(8-10-25)18(27)17-12-26(6-5-22-17)14-2-3-14/h1,4,11,14,17,22H,2-3,5-10,12H2,(H,23,28)/t17-/m1/s1
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InChIKey
GZJSBOQLHKXVLJ-QGZVFWFLSA-N
Physicochemical Property
logP
2.1057
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
67.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 57656854
ChEMBL ID
CHEMBL2036781
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: PT01021, C-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  2
1
IC50 = 32 nM
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   LI
   LO
   TS
2
IC50 = 38 nM
   TI
   LI
   LO
   TS