General Information of the Compound
Compound ID
CP0544020
Compound Name
2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
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Structure
Formula
C20H26Cl2N4O3
Molecular Weight
441.359
Canonical SMILES
COc1cc(ccc1Cl)N1CCN(CC1)C(=O)Cn1nc(c(Cl)c1C)C(C)(C)O
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InChI
InChI=1S/C20H26Cl2N4O3/c1-13-18(22)19(20(2,3)28)23-26(13)12-17(27)25-9-7-24(8-10-25)14-5-6-15(21)16(11-14)29-4/h5-6,11,28H,7-10,12H2,1-4H3
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InChIKey
COYLRJDCJLFLMR-UHFFFAOYSA-N
Physicochemical Property
logP
3.08312
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
70.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 11351191
SID: 16442850
ChEMBL ID
CHEMBL2322845
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: PT01070, C-C chemokine receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 16 nM
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