General Information of the Compound
Compound ID
CP0852034
Compound Name
1',1'',1''',1'''',1''''',1'''''',1''''''',1''''''''-(5,5',5'',5'''-(1',1'',1''',1''''-(5,5'-(4,4'-bipyridine-1,1'-diium-1,1'-diyl)bis(benzene-5,3,1-triyl))tetrakis(methylene)tetrakis(4',4''-bipyridine-1,1'-diium-1',1'-diyl))tetrakis(methylene)tetrakis(benzene-5,3,1-triyl))octakis(methylene)octakis(1-(3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propyl)-4',4''-bipyridine-1,1'-diium)hexafluorophosphate (V)
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Structure
Formula
C246H242F156N42O16P26
Molecular Weight
7811.932
Canonical SMILES
Cc1cn(CCC[n+]2ccc(-c3cc[n+](Cc4cc(C[n+]5ccc(-c6cc[n+](CCCn7cc(C)c(=O)[nH]c7=O)cc6)cc5)cc(C[n+]5ccc(-c6cc[n+](Cc7cc(C[n+]8ccc(-c9cc[n+](Cc%10cc(C[n+]%11ccc(-c%12cc[n+](CCCn%13cc(C)c(=O)[nH]c%13=O)cc%12)cc%11)cc(C[n+]%11ccc(-c%12cc[n+](CCCn%13cc(C)c(=O)[nH]c%13=O)cc%12)cc%11)c%10)cc9)cc8)cc(-[n+]8ccc(-c9cc[n+](-c%10cc(C[n+]%11ccc(-c%12cc[n+](Cc%13cc(C[n+]%14ccc(-c%15cc[n+](CCCn%16cc(C)c(=O)[nH]c%16=O)cc%15)cc%14)cc(C[n+]%14ccc(-c%15cc[n+](CCCn%16cc(C)c(=O)[nH]c%16=O)cc%15)cc%14)c%13)cc%12)cc%11)cc(C[n+]%11ccc(-c%12cc[n+](Cc%13cc(C[n+]%14ccc(-c%15cc[n+](CCCn%16cc(C)c(=O)[nH]c%16=O)cc%15)cc%14)cc(C[n+]%14ccc(-c%15cc[n+](CCCn%16cc(C)c(=O)[nH]c%16=O)cc%15)cc%14)c%13)cc%12)cc%11)c%10)cc9)cc8)c7)cc6)cc5)c4)cc3)cc2)c(=O)[nH]c1=O.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/C246H234N42O16.26F6P/c1-179-155-281(239(297)247-231(179)289)77-9-69-255-85-17-203(18-86-255)211-33-101-263(102-34-211)163-187-137-188(164-264-103-35-212(36-104-264)204-19-87-256(88-20-204)70-10-78-282-156-180(2)232(290)248-240(282)298)142-195(141-187)171-271-117-49-219(50-118-271)223-57-125-275(126-58-223)175-199-149-200(176-276-127-59-224(60-128-276)220-51-119-272(120-52-220)172-196-143-189(165-265-105-37-213(38-106-265)205-21-89-257(90-22-205)71-11-79-283-157-181(3)233(291)249-241(283)299)138-190(144-196)166-266-107-39-214(40-108-266)206-23-91-258(92-24-206)72-12-80-284-158-182(4)234(292)250-242(284)300)152-229(151-199)279-133-65-227(66-134-279)228-67-135-280(136-68-228)230-153-201(177-277-129-61-225(62-130-277)221-53-121-273(122-54-221)173-197-145-191(167-267-109-41-215(42-110-267)207-25-93-259(94-26-207)73-13-81-285-159-183(5)235(293)251-243(285)301)139-192(146-197)168-268-111-43-216(44-112-268)208-27-95-260(96-28-208)74-14-82-286-160-184(6)236(294)252-244(286)302)150-202(154-230)178-278-131-63-226(64-132-278)222-55-123-274(124-56-222)174-198-147-193(169-269-113-45-217(46-114-269)209-29-97-261(98-30-209)75-15-83-287-161-185(7)237(295)253-245(287)303)140-194(148-198)170-270-115-47-218(48-116-270)210-31-99-262(100-32-210)76-16-84-288-162-186(8)238(296)254-246(288)304;26*1-7(2,3,4,5)6/h17-68,85-162H,9-16,69-84,163-178H2,1-8H3;;;;;;;;;;;;;;;;;;;;;;;;;;/q+18;26*-1/p+8
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InChIKey
JVQZJNJWLMWOGA-UHFFFAOYSA-V
Physicochemical Property
logP
105.51596
Rotatable Bonds
79
Heavy Atom Count
486
Polar Areas
539.76
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
24
Complexity
486

"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: 71450125
ChEMBL ID
CHEMBL2179459
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 = 207.37513 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 209.935317 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 235.537185 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 326.423816 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000570 U87.CD4.CXCR4
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 272.659893 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 = 3661.067111 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 = 2432.177452 nM
   TI
   LI
   LO
   TS
CL000752 PBMC iPSC #1
 Cell Line Info 
Homo sapiens (Human)  1
1
CC50 = 2560.186791 nM
   TI
   LI
   LO
   TS