General Information of the Compound
Compound ID
CP0479937
Compound Name
N-[2-[[(3R)-1-[1-(4-benzoylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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Structure
Formula
C28H34F3N5O3
Molecular Weight
545.606
Canonical SMILES
CC(CN1CCN(CC1)C(=O)c1ccccc1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F
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InChI
InChI=1S/C28H34F3N5O3/c1-20(18-34-12-14-35(15-13-34)27(39)21-6-3-2-4-7-21)36-11-10-24(19-36)33-25(37)17-32-26(38)22-8-5-9-23(16-22)28(29,30)31/h2-9,16,20,24H,10-15,17-19H2,1H3,(H,32,38)(H,33,37)/t20?,24-/m1/s1
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InChIKey
FPRIQQJLAIFZQG-PIFIWZBESA-N
Physicochemical Property
logP
2.4722
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
84.99
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 46885269
SID: 113918817
ChEMBL ID
CHEMBL1090148
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1860 nM
   TI
   LI
   LO
   TS
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS