General Information of the Compound
| Compound ID |
CP0638334
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S)-7-((1H-imidazol-5-yl)methyl)-4-((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)-13,49,58-tris(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43,52-tris(hydroxymethyl)-10,22,31,46-tetraisobutyl-16,34,37,55-tetramethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-nonadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaazaheptaheptacontane-1,77-dioic 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](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)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)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](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/c1-77(2)60-100(186-131(230)84(14)172-129(228)83(13)176-153(252)125(89(19)208)199-150(249)110(74-205)195-146(245)104(64-81(9)10)190-140(239)98(49-54-122(223)224)183-149(248)109(73-204)193-132(231)86(16)173-136(235)95(46-51-119(217)218)177-114(211)44-34-32-30-28-26-24-22-23-25-27-29-31-33-35-45-118(215)216)134(233)168-68-115(212)178-93(40-36-56-166-158(161)162)137(236)188-103(63-80(7)8)145(244)194-108(72-203)148(247)175-85(15)130(229)181-96(47-52-120(219)220)138(237)189-102(62-79(5)6)144(243)191-105(66-92-67-165-76-171-92)147(246)182-97(48-53-121(221)222)139(238)187-101(61-78(3)4)143(242)174-87(17)133(232)196-126(90(20)209)155(254)192-106(65-82(11)12)156(255)201-59-39-43-113(201)151(250)184-94(41-37-57-167-159(163)164)141(240)198-127(91(21)210)154(253)185-99(50-55-123(225)226)142(241)197-124(88(18)207)152(251)170-70-116(213)179-107(71-202)135(234)169-69-117(214)180-111(75-206)157(256)200-58-38-42-112(200)128(160)227/h67,76-91,93-113,124-127,202-210H,22-66,68-75H2,1-21H3,(H2,160,227)(H,165,171)(H,168,233)(H,169,234)(H,170,251)(H,172,228)(H,173,235)(H,174,242)(H,175,247)(H,176,252)(H,177,211)(H,178,212)(H,179,213)(H,180,214)(H,181,229)(H,182,246)(H,183,248)(H,184,250)(H,185,253)(H,186,230)(H,187,238)(H,188,236)(H,189,237)(H,190,239)(H,191,243)(H,192,254)(H,193,231)(H,194,244)(H,195,245)(H,196,232)(H,197,241)(H,198,240)(H,199,249)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H4,161,162,166)(H4,163,164,167)/t83-,84-,85-,86-,87-,88+,89+,90+,91+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-/m0/s1
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| InChIKey |
ZBMVZLCIMNZWQD-WFYQZXEFSA-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