General Information of the Compound
Compound ID
CP0439852
Compound Name
N-[(1S)-3-[3-[3-(10-azidodecyl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
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Structure
Formula
C36H54F2N8O
Molecular Weight
652.879
Canonical SMILES
Cc1nnc(CCCCCCCCCCN=[N+]=[N-])n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
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InChI
InChI=1S/C36H54F2N8O/c1-27-42-43-34(15-11-6-4-2-3-5-7-12-23-40-44-39)46(27)32-25-30-16-17-31(26-32)45(30)24-20-33(28-13-9-8-10-14-28)41-35(47)29-18-21-36(37,38)22-19-29/h8-10,13-14,29-33H,2-7,11-12,15-26H2,1H3,(H,41,47)/t30?,31?,32?,33-/m0/s1
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InChIKey
YGWBPRKJJOXDTN-FPOPRHALSA-N
Physicochemical Property
logP
8.80112
Rotatable Bonds
18
Heavy Atom Count
47
Polar Areas
111.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
47

"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: 76335673
ChEMBL ID
CHEMBL3109175
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.96 nM
   TI
   LI
   LO
   TS