General Information of the Compound
Compound ID
CP0492246
Compound Name
(2R,4S)-2-[(2S,3S)-3-{4-[5-(3,5-Bis-trifluoromethyl-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
    Show/Hide
Structure
Formula
C36H43F7N4O2
Molecular Weight
696.752
Canonical SMILES
CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
    Show/Hide
InChI
InChI=1S/C36H43F7N4O2/c1-4-22(3)33(34(48)49)46-20-26(31(21-46)25-7-6-8-29(37)16-25)19-45-11-9-24(10-12-45)32-18-30(44-47(32)5-2)15-23-13-27(35(38,39)40)17-28(14-23)36(41,42)43/h6-8,13-14,16-18,22,24,26,31,33H,4-5,9-12,15,19-21H2,1-3H3,(H,48,49)/t22-,26-,31+,33+/m0/s1
    Show/Hide
InChIKey
WSCADJXHCWOAEO-XSKWXTHNSA-N
Physicochemical Property
logP
8.0648
Rotatable Bonds
11
Heavy Atom Count
49
Polar Areas
61.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
49

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 516206
ChEMBL ID
CHEMBL172436
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: PT00903, C-C chemokine receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2.1 nM
   TI
   LI
   LO
   TS