Compound Synopsis
Compound Overview
Bioactivity Data Summary
Protein Affinity Profile
Cellline Sensitivity Profile

1014822 - Overview - Compound Synopsis

Synonyms
Molecular Formula
C144H169Cl36N24O106P11
InChI
InChI=1S/C144H169Cl36N24O106P11/c145-133(146,147)37-253-49-265-97-85(218)62(289-109(97)193-13-1-73(206)181-121(193)219)26-277-311(231,232)301-87-64(291-111(195-15-3-75(208)183-123(195)221)99(87)267-51-255-39-135(151,152)153)28-279-313(235,236)303-89-66(293-113(197-17-5-77(210)185-125(197)223)101(89)269-53-257-41-137(157,158)159)30-281-315(239,240)305-91-68(295-115(199-19-7-79(212)187-127(199)225)103(91)271-55-259-43-139(163,164)165)32-283-317(243,244)307-93-70(297-117(201-21-9-81(214)189-129(201)227)105(93)273-57-261-45-141(169,170)171)34-285-319(247,248)309-95-72(299-119(203-23-11-83(216)191-131(203)229)107(95)275-59-263-47-143(175,176)177)36-287-321(251,252)310-96-71(298-120(204-24-12-84(217)192-132(204)230)108(96)276-60-264-48-144(178,179)180)35-286-320(249,250)308-94-69(296-118(202-22-10-82(215)190-130(202)228)106(94)274-58-262-46-142(172,173)174)33-284-318(245,246)306-92-67(294-116(200-20-8-80(213)188-128(200)226)104(92)272-56-260-44-140(166,167)168)31-282-316(241,242)304-90-65(292-114(198-18-6-78(211)186-126(198)224)102(90)270-54-258-42-138(160,161)162)29-280-314(237,238)302-88-63(290-112(196-16-4-76(209)184-124(196)222)100(88)268-52-256-40-136(154,155)156)27-278-312(233,234)300-86-61(25-205)288-110(194-14-2-74(207)182-122(194)220)98(86)266-50-254-38-134(148,149)150/h1-24,61-72,85-120,205,218H,25-60H2,(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,181,206,219)(H,182,207,220)(H,183,208,221)(H,184,209,222)(H,185,210,223)(H,186,211,224)(H,187,212,225)(H,188,213,226)(H,189,214,227)(H,190,215,228)(H,191,216,229)(H,192,217,230)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-/m1/s1
Smiles
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@@H](COP(=O)(O)O[C@@H]4[C@@H](COP(=O)(O)O[C@@H]5[C@@H](COP(=O)(O)O[C@@H]6[C@@H](COP(=O)(O)O[C@@H]7[C@@H](COP(=O)(O)O[C@@H]8[C@@H](COP(=O)(O)O[C@@H]9[C@@H](COP(=O)(O)O[C@@H]%10[C@@H](COP(=O)(O)O[C@@H]%11[C@@H](COP(=O)(O)O[C@@H]%12[C@@H](COP(=O)(O)O[C@@H]%13[C@@H](CO)O[C@@H](n%14ccc(=O)[nH]c%14=O)[C@@H]%13OCOCC(Cl)(Cl)Cl)O[C@@H](n%13ccc(=O)[nH]c%13=O)[C@@H]%12OCOCC(Cl)(Cl)Cl)O[C@@H](n%12ccc(=O)[nH]c%12=O)[C@@H]%11OCOCC(Cl)(Cl)Cl)O[C@@H](n%11ccc(=O)[nH]c%11=O)[C@@H]%10OCOCC(Cl)(Cl)Cl)O[C@@H](n%10ccc(=O)[nH]c%10=O)[C@@H]9OCOCC(Cl)(Cl)Cl)O[C@@H](n9ccc(=O)[nH]c9=O)[C@@H]8OCOCC(Cl)(Cl)Cl)O[C@@H](n8ccc(=O)[nH]c8=O)[C@@H]7OCOCC(Cl)(Cl)Cl)O[C@@H](n7ccc(=O)[nH]c7=O)[C@@H]6OCOCC(Cl)(Cl)Cl)O[C@@H](n6ccc(=O)[nH]c6=O)[C@@H]5OCOCC(Cl)(Cl)Cl)O[C@@H](n5ccc(=O)[nH]c5=O)[C@@H]4OCOCC(Cl)(Cl)Cl)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3OCOCC(Cl)(Cl)Cl)[C@@H](O)[C@H]2OCOCC(Cl)(Cl)Cl)c(=O)[nH]1
Cross References
UniChem27206165
canSAR1014822
ChEMBLCHEMBL1910787
Commercially Available
Unknown


MOLECULAR_WEIGHT ALOGP HBOND_DONORS HBOND_ACCEPTORS ATOMS CONTAINS_TOXICOPHORE
Properties 5529.4472305386.98925130490Yes


Compounds with the same scaffold


Image of compound ID: 1014822
Murko Scaffold Family: 13 compoundsClick here to open a new canSAR search with these compounds

Maximum number shown here is 12