General Information of the Compound
| Compound ID |
CP0866102
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| 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-(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 |
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| Formula |
C174H174F108N30O12P18
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| Molecular Weight |
5486.82
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| 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+](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)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
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| InChI |
InChI=1S/C174H168N30O12.18F6P/c1-127-109-199(169(211)175-163(127)205)55-7-49-181-61-13-145(14-62-181)151-25-73-187(74-26-151)115-133-97-134(116-188-75-27-152(28-76-188)146-15-63-182(64-16-146)50-8-56-200-110-128(2)164(206)176-170(200)212)101-139(100-133)121-193-85-37-157(38-86-193)160-43-91-196(92-44-160)124-142-106-143(125-197-93-45-161(46-94-197)158-39-87-194(88-40-158)122-140-102-135(117-189-77-29-153(30-78-189)147-17-65-183(66-18-147)51-9-57-201-111-129(3)165(207)177-171(201)213)98-136(103-140)118-190-79-31-154(32-80-190)148-19-67-184(68-20-148)52-10-58-202-112-130(4)166(208)178-172(202)214)108-144(107-142)126-198-95-47-162(48-96-198)159-41-89-195(90-42-159)123-141-104-137(119-191-81-33-155(34-82-191)149-21-69-185(70-22-149)53-11-59-203-113-131(5)167(209)179-173(203)215)99-138(105-141)120-192-83-35-156(36-84-192)150-23-71-186(72-24-150)54-12-60-204-114-132(6)168(210)180-174(204)216;18*1-7(2,3,4,5)6/h13-48,61-114H,7-12,49-60,115-126H2,1-6H3;;;;;;;;;;;;;;;;;;/q+12;18*-1/p+6
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| InChIKey |
IZRYPUTVERTOHV-UHFFFAOYSA-T
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| Physicochemical Property |
"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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02059, C-X-C chemokine receptor type 4
Cell-based Assay
Protein ID: PT03814, C-X-C chemokine receptor type 5
Cell Viability or Cytotoxicity Assay