General Information of the Compound
| Compound ID |
CP0637597
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S)-1-amino-19-((S)-2-((S)-1-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-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)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecaazahenheptacontane-1,71-dicarboxylic acid
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| Structure |
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| Formula |
C160H266N42O56
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| Molecular Weight |
3674.126
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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)CCCCCCCCCCCCC(=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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=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/C160H266N42O56/c1-76(2)61-100(185-131(231)83(14)172-129(229)82(13)176-154(254)125(88(19)208)199-150(250)109(73-205)194-146(246)104(65-80(9)10)189-139(239)97(47-53-121(222)223)181-149(249)108(72-204)192-132(232)85(16)173-135(235)94(44-50-118(216)217)177-114(211)42-30-28-26-24-22-23-25-27-29-31-43-117(214)215)134(234)169-69-115(212)178-92(37-32-56-167-159(162)163)136(236)187-103(64-79(7)8)145(245)193-107(71-203)148(248)175-84(15)130(230)179-95(45-51-119(218)219)137(237)188-102(63-78(5)6)144(244)190-105(67-91-68-166-75-171-91)147(247)180-96(46-52-120(220)221)138(238)186-101(62-77(3)4)143(243)174-86(17)133(233)196-126(89(20)209)156(256)191-106(66-81(11)12)157(257)202-60-36-41-113(202)152(252)182-93(38-33-57-168-160(164)165)141(241)198-127(90(21)210)155(255)184-99(49-55-123(226)227)142(242)197-124(87(18)207)153(253)170-70-116(213)200-58-35-40-112(200)151(251)183-98(48-54-122(224)225)140(240)195-110(74-206)158(258)201-59-34-39-111(201)128(161)228/h68,75-90,92-113,124-127,203-210H,22-67,69-74H2,1-21H3,(H2,161,228)(H,166,171)(H,169,234)(H,170,253)(H,172,229)(H,173,235)(H,174,243)(H,175,248)(H,176,254)(H,177,211)(H,178,212)(H,179,230)(H,180,247)(H,181,249)(H,182,252)(H,183,251)(H,184,255)(H,185,231)(H,186,238)(H,187,236)(H,188,237)(H,189,239)(H,190,244)(H,191,256)(H,192,232)(H,193,245)(H,194,246)(H,195,240)(H,196,233)(H,197,242)(H,198,241)(H,199,250)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H4,162,163,167)(H4,164,165,168)/t82-,83-,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-,111-,112-,113-,124-,125-,126-,127-/m0/s1
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| InChIKey |
VRYUFUPLRHHCFT-JAWNFBBLSA-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