General Information of the Compound
Compound ID
CP0866103
Compound Name
1',1'',1''',1'''',1''''',1'''''',1''''''',1'''''''',1''''''''',1'''''''''',1''''''''''',1''''''''''''-(5,5',5'',5''',5'''',5'''''-(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(4,4'-bipyridine-1,1'-diium-1',1-diyl))hexakis(methylene)hexakis(benzene-5,3,1-triyl))dodecakis(methylene)dodecakis(1-ethyl-4,4'-bipyridine-1,1'-diium)hexafluorophosphate (V)
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Structure
Formula
C324H318F252N42P42
Molecular Weight
10888.806
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%12cc(C[n+]%13ccc(-c%14cc[n+](Cc%15cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)c%15)cc%14)cc%13)cc(C[n+]%13ccc(-c%14cc[n+](Cc%15cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)c%15)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%15cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)c%15)cc%14)cc%13)cc(C[n+]%13ccc(-c%14cc[n+](Cc%15cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)c%15)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.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/C324H318N42.42F6P/c1-13-325-109-25-283(26-110-325)295-49-133-337(134-50-295)223-253-193-254(224-338-135-51-296(52-136-338)284-27-111-326(14-2)112-28-284)200-265(199-253)235-349-157-73-307(74-158-349)313-85-169-355(170-86-313)241-271-211-272(242-356-171-87-314(88-172-356)308-75-159-350(160-76-308)236-266-201-255(225-339-137-53-297(54-138-339)285-29-113-327(15-3)114-30-285)194-256(202-266)226-340-139-55-298(56-140-340)286-31-115-328(16-4)116-32-286)215-277(214-271)247-361-181-97-319(98-182-361)322-103-187-364(188-104-322)250-280-220-281(251-365-189-105-323(106-190-365)320-99-183-362(184-100-320)248-278-216-273(243-357-173-89-315(90-174-357)309-77-161-351(162-78-309)237-267-203-257(227-341-141-57-299(58-142-341)287-33-117-329(17-5)118-34-287)195-258(204-267)228-342-143-59-300(60-144-342)288-35-119-330(18-6)120-36-288)212-274(217-278)244-358-175-91-316(92-176-358)310-79-163-352(164-80-310)238-268-205-259(229-343-145-61-301(62-146-343)289-37-121-331(19-7)122-38-289)196-260(206-268)230-344-147-63-302(64-148-344)290-39-123-332(20-8)124-40-290)222-282(221-280)252-366-191-107-324(108-192-366)321-101-185-363(186-102-321)249-279-218-275(245-359-177-93-317(94-178-359)311-81-165-353(166-82-311)239-269-207-261(231-345-149-65-303(66-150-345)291-41-125-333(21-9)126-42-291)197-262(208-269)232-346-151-67-304(68-152-346)292-43-127-334(22-10)128-44-292)213-276(219-279)246-360-179-95-318(96-180-360)312-83-167-354(168-84-312)240-270-209-263(233-347-153-69-305(70-154-347)293-45-129-335(23-11)130-46-293)198-264(210-270)234-348-155-71-306(72-156-348)294-47-131-336(24-12)132-48-294;42*1-7(2,3,4,5)6/h25-222H,13-24,223-252H2,1-12H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q+42;42*-1
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InChIKey
UBDNICMSWQAGGB-UHFFFAOYSA-N
Physicochemical Property
logP
180.5172
Rotatable Bonds
93
Heavy Atom Count
660
Polar Areas
162.96
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Complexity
660

"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: 71450127
ChEMBL ID
CHEMBL2179461
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
CL000570 U87.CD4.CXCR4
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 89.082278 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000200 SUP-T1
 Cell Line Info 
Homo sapiens (Human)  4
1
IC50 = 101.02114 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 108.368132 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 111.123254 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 180.001304 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 = 541.84066 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1
 Cell Line Info 
Homo sapiens (Human)  1
1
CC50 = 1836.748001 nM
   TI
   LI
   LO
   TS