General Information of the Compound
| Compound ID |
CP0636372
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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-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-6-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)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21-diisobutyl-30,33,45-triisopropyl-15,36,54-trimethyl-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-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C159H268N42O55
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| Molecular Weight |
3648.132
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(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](CCCNC(=N)N)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/C159H268N42O55/c1-76(2)61-99(140(238)173-85(17)132(230)196-126(89(21)209)154(252)189-103(64-79(7)8)155(253)201-60-40-44-110(201)147(245)183-93(42-38-58-167-159(163)164)137(235)198-127(90(22)210)153(251)184-97(51-56-120(224)225)139(237)197-124(87(19)207)149(247)170-69-114(214)178-104(70-202)133(231)168-67-115(215)179-108(74-206)156(254)200-59-39-43-109(200)128(160)226)185-136(234)95(49-54-118(220)221)181-143(241)102(65-91-66-165-75-171-91)188-141(239)100(62-77(3)4)187-135(233)94(48-53-117(218)219)180-130(228)84(16)174-144(242)105(71-203)191-142(240)101(63-78(5)6)186-134(232)92(41-37-57-166-158(161)162)176-113(213)68-169-148(246)121(80(9)10)195-151(249)123(82(13)14)193-131(229)86(18)175-152(250)125(88(20)208)199-146(244)107(73-205)192-150(248)122(81(11)12)194-138(236)96(50-55-119(222)223)182-145(243)106(72-204)190-129(227)83(15)172-112(212)52-47-98(157(255)256)177-111(211)45-35-33-31-29-27-25-23-24-26-28-30-32-34-36-46-116(216)217/h66,75-90,92-110,121-127,202-210H,23-65,67-74H2,1-22H3,(H2,160,226)(H,165,171)(H,168,231)(H,169,246)(H,170,247)(H,172,212)(H,173,238)(H,174,242)(H,175,250)(H,176,213)(H,177,211)(H,178,214)(H,179,215)(H,180,228)(H,181,241)(H,182,243)(H,183,245)(H,184,251)(H,185,234)(H,186,232)(H,187,233)(H,188,239)(H,189,252)(H,190,227)(H,191,240)(H,192,248)(H,193,229)(H,194,236)(H,195,249)(H,196,230)(H,197,237)(H,198,235)(H,199,244)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,255,256)(H4,161,162,166)(H4,163,164,167)/t83-,84-,85-,86-,87+,88+,89+,90+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
WYDXKHQWOGJCGC-SVIYQQATSA-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