General Information of the Compound
Compound ID
CP0427840
Compound Name
N-[2-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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Structure
Formula
C21H22F3N3O3
Molecular Weight
421.419
Canonical SMILES
Oc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)cc1
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InChI
InChI=1S/C21H22F3N3O3/c22-21(23,24)16-3-1-2-15(10-16)20(30)25-11-19(29)26-17-8-9-27(13-17)12-14-4-6-18(28)7-5-14/h1-7,10,17,28H,8-9,11-13H2,(H,25,30)(H,26,29)/t17-/m1/s1
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InChIKey
PFJQWZNLWFARGD-QGZVFWFLSA-N
Physicochemical Property
logP
2.5315
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
81.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 44453298
ChEMBL ID
CHEMBL402723
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)  3
1
IC50 = 5.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 226 nM
   TI
   LI
   LO
   TS
3
IC50 = 365 nM
   TI
   LI
   LO
   TS