General Information of the Compound
Compound ID
CP0185499
Compound Name
(R)-N-(2-(1-(2,4-dimethylbenzyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
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Synonyms
(R)-N-(2-(1-(2,4-dimethylbenzyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
BDBM50133112
CHEMBL337246
GTPL785
N-{[(R)-1-(2,4-Dimethyl-benzyl)-pyrrolidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
SCHEMBL9912177
Teijin-lead_cmp_5
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Structure
Formula
C23H26F3N3O2
Molecular Weight
433.474
Canonical SMILES
Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)c(C)c1
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InChI
InChI=1S/C23H26F3N3O2/c1-15-6-7-18(16(2)10-15)13-29-9-8-20(14-29)28-21(30)12-27-22(31)17-4-3-5-19(11-17)23(24,25)26/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,27,31)(H,28,30)/t20-/m1/s1
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InChIKey
MRRGKBBDXLJMCV-HXUWFJFHSA-N
Physicochemical Property
logP
3.44274
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
61.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 44353447
ChEMBL ID
CHEMBL337246
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 = 16 nM
   TI
   LI
   LO
   TS
2
IC50 = 54 nM
   TI
   LI
   LO
   TS
3
IC50 = 70 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  8
1
IC50 = 300 nM
   TI
   LI
   LO
   TS
2
Ki = 316.23 nM
   TI
   LI
   LO
   TS
3
Ki = 338.84 nM
   TI
   LI
   LO
   TS
4
Ki = 660.69 nM
   TI
   LI
   LO
   TS
5
Ki = 724.44 nM
   TI
   LI
   LO
   TS
6
Ki = 1819.7 nM
   TI
   LI
   LO
   TS
7
Ki = 2570.4 nM
   TI
   LI
   LO
   TS
8
Ki = 7762.47 nM
   TI
   LI
   LO
   TS
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
IC50 = 610 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 288.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 17 nM
Clinical Information about the Compound
Drug 1 ( Teijin-lead_cmp_5 )
Drug Name Teijin-lead_cmp_5
Target(s)
C-C chemokine receptor type 2 (CCR2)
Antagonist