General Information of the Compound
| Compound ID |
CP0636511
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6,24-bis((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((2S,8S,14S,17S,20S,23S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-17-(2-carboxyethyl)-14,20-bis((R)-1-hydroxyethyl)-2,8-bis(hydroxymethyl)-24-(1H-imidazol-5-yl)-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazatetracosan-23-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48-bis(2-carboxyethyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
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| Structure |
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| Formula |
C161H262N40O55
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| Molecular Weight |
3638.092
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C161H262N40O55/c1-79(2)56-102(185-136(230)87(15)173-133(227)86(14)176-156(250)129(91(19)208)199-153(247)114(74-205)195-146(240)105(59-82(7)8)188-142(236)99(47-52-126(222)223)183-152(246)113(73-204)193-134(228)85(13)172-119(212)49-44-101(161(255)256)177-118(211)42-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-43-123(216)217)138(232)166-68-120(213)178-107(62-94-65-163-76-169-94)148(242)189-106(60-83(9)10)147(241)194-112(72-203)151(245)175-88(16)135(229)181-97(45-50-124(218)219)140(234)187-104(58-81(5)6)145(239)190-108(63-95-66-164-77-170-95)149(243)182-98(46-51-125(220)221)141(235)186-103(57-80(3)4)144(238)174-89(17)137(231)196-130(92(20)209)158(252)192-110(61-84(11)12)159(253)201-55-39-41-117(201)154(248)191-109(64-96-67-165-78-171-96)150(244)198-131(93(21)210)157(251)184-100(48-53-127(224)225)143(237)197-128(90(18)207)155(249)168-70-121(214)179-111(71-202)139(233)167-69-122(215)180-115(75-206)160(254)200-54-38-40-116(200)132(162)226/h65-67,76-93,97-117,128-131,202-210H,22-64,68-75H2,1-21H3,(H2,162,226)(H,163,169)(H,164,170)(H,165,171)(H,166,232)(H,167,233)(H,168,249)(H,172,212)(H,173,227)(H,174,238)(H,175,245)(H,176,250)(H,177,211)(H,178,213)(H,179,214)(H,180,215)(H,181,229)(H,182,243)(H,183,246)(H,184,251)(H,185,230)(H,186,235)(H,187,234)(H,188,236)(H,189,242)(H,190,239)(H,191,248)(H,192,252)(H,193,228)(H,194,241)(H,195,240)(H,196,231)(H,197,237)(H,198,244)(H,199,247)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,255,256)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,128-,129-,130-,131-/m0/s1
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| InChIKey |
PLUOMRKSSTXRGM-HSGJTTTCSA-N
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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