General Information of the Compound
Compound ID
CP0297705
Compound Name
(4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
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Synonyms
(4-nitrophenyl)methyl N-allyl-N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]carbamate
4-Nitrobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
934740-25-7
AKOS027337129
BDBM50321682
CHEMBL1172035
Carbamic acid, [1-[[(3S,4R)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]2-propenyl-, (4-nitrophenyl)methyl ester
NIFEVIROC
SB16981
SCHEMBL14895241
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Structure
Formula
C33H42N4O6
Molecular Weight
590.721
Canonical SMILES
O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1
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InChI
InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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InChIKey
JNSKQYZFEVKYDB-UVMMSNCQSA-N
Physicochemical Property
logP
4.7202
Rotatable Bonds
10
Heavy Atom Count
43
Polar Areas
116.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 16663418
SID: 26523391
ChEMBL ID
CHEMBL1172035
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 2.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 3.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( NIFEVIROC )
Drug Name NIFEVIROC
Target(s)
C-C chemokine receptor type 5 (CCR5)
 Target Info 
Modulator