General Information of the Compound
Compound ID
CP0852033
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-(3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propyl)-4'''''''',4'''''''''-bipyridine-1,1'-diium)hexafluorophosphate (V)
    Show/Hide
Formula
C396H390F252N66O24P42
Molecular Weight
12546.318
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(C[n+]8ccc(-c9cc[n+](Cc%10cc(C[n+]%11ccc(-c%12cc[n+](Cc%13cc(C[n+]%14ccc(-c%15cc[n+](Cc%16cc(C[n+]%17ccc(-c%18cc[n+](CCCn%19cc(C)c(=O)[nH]c%19=O)cc%18)cc%17)cc(C[n+]%17ccc(-c%18cc[n+](CCCn%19cc(C)c(=O)[nH]c%19=O)cc%18)cc%17)c%16)cc%15)cc%14)cc(C[n+]%14ccc(-c%15cc[n+](Cc%16cc(C[n+]%17ccc(-c%18cc[n+](CCCn%19cc(C)c(=O)[nH]c%19=O)cc%18)cc%17)cc(C[n+]%17ccc(-c%18cc[n+](CCCn%19cc(C)c(=O)[nH]c%19=O)cc%18)cc%17)c%16)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+](Cc%16cc(C[n+]%17ccc(-c%18cc[n+](CCCn%19cc(C)c(=O)[nH]c%19=O)cc%18)cc%17)cc(C[n+]%17ccc(-c%18cc[n+](CCCn%19cc(C)c(=O)[nH]c%19=O)cc%18)cc%17)c%16)cc%15)cc%14)cc(C[n+]%14ccc(-c%15cc[n+](Cc%16cc(C[n+]%17ccc(-c%18cc[n+](CCCn%19cc(C)c(=O)[nH]c%19=O)cc%18)cc%17)cc(C[n+]%17ccc(-c%18cc[n+](CCCn%19cc(C)c(=O)[nH]c%19=O)cc%18)cc%17)c%16)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.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
    Show/Hide
InChI
InChI=1S/C396H378N66O24.42F6P/c1-289-247-451(385(475)397-373(289)463)121-13-109-409-133-25-331(26-134-409)343-49-157-421(158-50-343)259-301-217-302(260-422-159-51-344(52-160-422)332-27-135-410(136-28-332)110-14-122-452-248-290(2)374(464)398-386(452)476)224-313(223-301)271-433-181-73-355(74-182-433)361-85-193-439(194-86-361)277-319-235-320(278-440-195-87-362(88-196-440)356-75-183-434(184-76-356)272-314-225-303(261-423-161-53-345(54-162-423)333-29-137-411(138-30-333)111-15-123-453-249-291(3)375(465)399-387(453)477)218-304(226-314)262-424-163-55-346(56-164-424)334-31-139-412(140-32-334)112-16-124-454-250-292(4)376(466)400-388(454)478)239-325(238-319)283-445-205-97-367(98-206-445)370-103-211-448(212-104-370)286-328-244-329(287-449-213-105-371(106-214-449)368-99-207-446(208-100-368)284-326-240-321(279-441-197-89-363(90-198-441)357-77-185-435(186-78-357)273-315-227-305(263-425-165-57-347(58-166-425)335-33-141-413(142-34-335)113-17-125-455-251-293(5)377(467)401-389(455)479)219-306(228-315)264-426-167-59-348(60-168-426)336-35-143-414(144-36-336)114-18-126-456-252-294(6)378(468)402-390(456)480)236-322(241-326)280-442-199-91-364(92-200-442)358-79-187-436(188-80-358)274-316-229-307(265-427-169-61-349(62-170-427)337-37-145-415(146-38-337)115-19-127-457-253-295(7)379(469)403-391(457)481)220-308(230-316)266-428-171-63-350(64-172-428)338-39-147-416(148-40-338)116-20-128-458-254-296(8)380(470)404-392(458)482)246-330(245-328)288-450-215-107-372(108-216-450)369-101-209-447(210-102-369)285-327-242-323(281-443-201-93-365(94-202-443)359-81-189-437(190-82-359)275-317-231-309(267-429-173-65-351(66-174-429)339-41-149-417(150-42-339)117-21-129-459-255-297(9)381(471)405-393(459)483)221-310(232-317)268-430-175-67-352(68-176-430)340-43-151-418(152-44-340)118-22-130-460-256-298(10)382(472)406-394(460)484)237-324(243-327)282-444-203-95-366(96-204-444)360-83-191-438(192-84-360)276-318-233-311(269-431-177-69-353(70-178-431)341-45-153-419(154-46-341)119-23-131-461-257-299(11)383(473)407-395(461)485)222-312(234-318)270-432-179-71-354(72-180-432)342-47-155-420(156-48-342)120-24-132-462-258-300(12)384(474)408-396(462)486;42*1-7(2,3,4,5)6/h25-108,133-258H,13-24,109-132,259-288H2,1-12H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q+30;42*-1/p+12
    Show/Hide
InChIKey
QGNZCKIWBILBOZ-UHFFFAOYSA-Z
Physicochemical Property
logP
171.26304
Rotatable Bonds
129
Heavy Atom Count
780
Polar Areas
821.28
Hydrogen Bond Donor Count
12
Hydrogen Bond Acceptor Count
36
Complexity
780

"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).

    Show/Hide
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 = 38.25823 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000200 SUP-T1
 Cell Line Info 
Homo sapiens (Human)  4
1
IC50 = 123.542202 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 177.741362 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 191.291152 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 232.737568 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 = 1749.51699 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS