General Information of the Compound
Compound ID
CP0860686
Compound Name
1',1'',1''',1''''-(5,5'-(1',1''-(5-(1'-(3-((1'-(3,5-bis((1'-ethyl-4,4'-bipyridin-1,1'-diium-1-yl)methyl)benzyl)-4,4'-bipyridin-1,1'-diium-1-yl)methyl)-5-((1'-(3-((4-ethyl-1,4'-bipyridin-1,1'-diium-1'-yl)methyl)-5-((1'-ethyl-4,4'-bipyridin-1,1'-diium-1-yl)methyl)benzyl)-4,4'-bipyridin-1,1'-diium-1-yl)methyl)phenyl)-4,4'-bipyridin-1,1'-diium-1-yl)-1,3-phenylene)bis(methylene)bis(4,4'-bipyridine-1,1'-diium-1',1-diyl))bis(methylene)bis(benzene-5,3,1-triyl))tetrakis(methylene)tetrakis(1-ethyl-4,4'-bipyridine-1,1'-diium)hexafluorophosphate (V)
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Structure
Formula
C198H194F156N26P26
Molecular Weight
6706.924
Canonical SMILES
CCc1cc[n+](-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(-[n+]7ccc(-c8cc[n+](-c9cc(C[n+]%10ccc(-c%11cc[n+](Cc%12cc(C[n+]%13ccc(-c%14cc[n+](CC)cc%14)cc%13)cc(C[n+]%13ccc(-c%14cc[n+](CC)cc%14)cc%13)c%12)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](Cc%12cc(C[n+]%13ccc(-c%14cc[n+](CC)cc%14)cc%13)cc(C[n+]%13ccc(-c%14cc[n+](CC)cc%14)cc%13)c%12)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.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/C198H194N26.26F6P/c1-9-155-17-115-222(116-18-155)196-67-113-221(114-68-196)150-167-131-165(148-212-95-45-185(46-96-212)178-31-81-205(16-8)82-32-178)130-166(132-167)149-216-103-53-189(54-104-216)193-61-111-220(112-62-193)154-171-134-170(153-219-109-59-192(60-110-219)188-51-101-215(102-52-188)147-164-128-160(143-210-91-41-183(42-92-210)176-27-77-203(14-6)78-28-176)123-161(129-164)144-211-93-43-184(44-94-211)177-29-79-204(15-7)80-30-177)137-198(138-171)224-119-65-195(66-120-224)194-63-117-223(118-64-194)197-135-168(151-217-105-55-190(56-106-217)186-47-97-213(98-48-186)145-162-124-156(139-206-83-33-179(34-84-206)172-19-69-199(10-2)70-20-172)121-157(125-162)140-207-85-35-180(36-86-207)173-21-71-200(11-3)72-22-173)133-169(136-197)152-218-107-57-191(58-108-218)187-49-99-214(100-50-187)146-163-126-158(141-208-87-37-181(38-88-208)174-23-73-201(12-4)74-24-174)122-159(127-163)142-209-89-39-182(40-90-209)175-25-75-202(13-5)76-26-175;26*1-7(2,3,4,5)6/h17-138H,9-16,139-154H2,1-8H3;;;;;;;;;;;;;;;;;;;;;;;;;;/q+26;26*-1
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InChIKey
MIDPLAMGMZXRIW-UHFFFAOYSA-N
Physicochemical Property
logP
111.5501
Rotatable Bonds
55
Heavy Atom Count
406
Polar Areas
100.88
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Complexity
406

"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: 71453766
ChEMBL ID
CHEMBL2179463
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 = 202.775641 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 284.780495 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 344.42039 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 445.80821 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000570 U87.CD4.CXCR4
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 538.250046 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 = 5069.391017 nM
   TI
   LI
   LO
   TS