General Information of the Compound
Compound ID
CP0860688
Compound Name
1',1'',1''',1'''',1''''',1''''''-(5,5',5''-(1',1'',1'''-(benzene-1,3,5-triyltris(methylene))tris(4,4'-bipyridine-1,1'-diium-1',1-diyl))tris(methylene)tris(benzene-5,3,1-triyl))hexakis(methylene)hexakis(1-ethyl-4,4'-bipyridine-1,1'-diium)hexafluorophosphate (V)
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Structure
Formula
C138H138F108N18P18
Molecular Weight
4658.064
Canonical SMILES
CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
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InChI
InChI=1S/C138H138N18.18F6P/c1-7-139-49-13-121(14-50-139)127-25-61-145(62-26-127)97-109-85-110(98-146-63-27-128(28-64-146)122-15-51-140(8-2)52-16-122)89-115(88-109)103-151-73-37-133(38-74-151)136-43-79-154(80-44-136)106-118-94-119(107-155-81-45-137(46-82-155)134-39-75-152(76-40-134)104-116-90-111(99-147-65-29-129(30-66-147)123-17-53-141(9-3)54-18-123)86-112(91-116)100-148-67-31-130(32-68-148)124-19-55-142(10-4)56-20-124)96-120(95-118)108-156-83-47-138(48-84-156)135-41-77-153(78-42-135)105-117-92-113(101-149-69-33-131(34-70-149)125-21-57-143(11-5)58-22-125)87-114(93-117)102-150-71-35-132(36-72-150)126-23-59-144(12-6)60-24-126;18*1-7(2,3,4,5)6/h13-96H,7-12,97-108H2,1-6H3;;;;;;;;;;;;;;;;;;/q+18;18*-1
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InChIKey
HKKBKEZSOOICKU-UHFFFAOYSA-N
Physicochemical Property
logP
77.4468
Rotatable Bonds
39
Heavy Atom Count
282
Polar Areas
69.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Complexity
282

"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: 46871630
SID: 99311250
ChEMBL ID
CHEMBL2179462
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: PT02059, C-X-C chemokine receptor type 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000200 SUP-T1
 Cell Line Info 
Homo sapiens (Human)  4
1
IC50 = 259.764795 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 309.141574 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 377.839702 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 463.712361 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000570 U87.CD4.CXCR4
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 294.113859 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03814, C-X-C chemokine receptor type 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000739 U87.CD4.CCR5
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4860.392524 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000247 MT-4
 Cell Line Info 
Homo sapiens (Human)  1
1
CC50 = 2361.498134 nM
   TI
   LI
   LO
   TS
CL000752 PBMC iPSC #1
 Cell Line Info 
Homo sapiens (Human)  1
1
CC50 = 4293.632972 nM
   TI
   LI
   LO
   TS