General Information of the Compound
| Compound ID |
CP0967463
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| Compound Name |
(4S,7S,10S,13R,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-4-((2S,5S,8S,11R,17S)-21-amino-8-sec-butyl-17-carbamoyl-1-(1H-indol-3-yl)-5-isobutyl-11-(mercaptomethyl)-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-16-(4-aminobutyl)-10-benzyl-7-sec-butyl-25,28,31,40-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-13-(mercaptomethyl)-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Formula |
C155H231N37O50S2
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| Molecular Weight |
3476.896
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C155H231N37O50S2/c1-18-76(9)122(149(237)173-99(47-53-118(209)210)138(226)179-106(62-86-66-162-92-32-24-23-31-90(86)92)141(229)176-102(58-74(5)6)143(231)188-123(77(10)19-2)150(238)184-109(70-243)132(220)164-68-112(199)168-93(127(160)215)33-25-27-55-156)189-144(232)104(59-83-29-21-20-22-30-83)178-147(235)110(71-244)183-134(222)94(34-26-28-56-157)169-129(217)79(12)166-128(216)78(11)167-133(221)96(44-50-115(203)204)170-135(223)97(45-51-116(205)206)171-136(224)98(46-52-117(207)208)172-139(227)101(57-73(3)4)175-140(228)103(60-84-35-39-88(196)40-36-84)177-137(225)100(48-54-119(211)212)174-152(240)126(82(15)195)191-148(236)121(75(7)8)187-146(234)108(65-120(213)214)180-142(230)107(64-111(159)198)182-153(241)125(81(14)194)190-145(233)105(61-85-37-41-89(197)42-38-85)181-151(239)124(80(13)193)186-113(200)69-163-131(219)95(43-49-114(201)202)185-154(242)155(16,17)192-130(218)91(158)63-87-67-161-72-165-87/h20-24,29-32,35-42,66-67,72-82,91,93-110,121-126,162,193-197,243-244H,18-19,25-28,33-34,43-65,68-71,156-158H2,1-17H3,(H2,159,198)(H2,160,215)(H,161,165)(H,163,219)(H,164,220)(H,166,216)(H,167,221)(H,168,199)(H,169,217)(H,170,223)(H,171,224)(H,172,227)(H,173,237)(H,174,240)(H,175,228)(H,176,229)(H,177,225)(H,178,235)(H,179,226)(H,180,230)(H,181,239)(H,182,241)(H,183,222)(H,184,238)(H,185,242)(H,186,200)(H,187,234)(H,188,231)(H,189,232)(H,190,233)(H,191,236)(H,192,218)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)/t76-,77-,78-,79-,80+,81+,82+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-,126-/m0/s1
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| InChIKey |
YSDLYNMZIKOCCZ-DUEVGJDLSA-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