General Information of the Compound
Compound ID
CP0492765
Compound Name
(R)-2-[(2S,3S)-3-{4-[5-(4-Ethoxy-3-fluoro-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-butyric acid
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Structure
Formula
C35H46F2N4O3
Molecular Weight
608.774
Canonical SMILES
CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN(C[C@@H]4c4cccc(F)c4)[C@H](C(C)C)C(O)=O)CC3)n(CC)n2)cc1F
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InChI
InChI=1S/C35H46F2N4O3/c1-5-41-32(19-29(38-41)16-24-10-11-33(44-6-2)31(37)17-24)25-12-14-39(15-13-25)20-27-21-40(34(23(3)4)35(42)43)22-30(27)26-8-7-9-28(36)18-26/h7-11,17-19,23,25,27,30,34H,5-6,12-16,20-22H2,1-4H3,(H,42,43)/t27-,30+,34+/m0/s1
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InChIKey
AZCPMEMQWSWETI-PEMZAYNASA-N
Physicochemical Property
logP
6.1749
Rotatable Bonds
12
Heavy Atom Count
44
Polar Areas
70.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
44

"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: 516201
ChEMBL ID
CHEMBL175348
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 = 0.4 nM
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   LI
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