General Information of the Compound
| Compound ID |
CP0966224
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| Compound Name |
(4S,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-carbamoyl-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-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)-46-isopropyl-13,34-bis(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 |
C155H232N38O50S2
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| Molecular Weight |
3491.911
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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](CS)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C155H232N38O50S2/c1-16-76(7)122(149(238)174-94(34-24-27-57-157)131(220)164-69-112(200)169-93(127(161)216)33-23-26-56-156)189-142(231)102(59-74(3)4)177-140(229)106(63-86-67-163-92-32-22-21-31-90(86)92)180-138(227)100(48-54-118(210)211)175-150(239)123(77(8)17-2)190-143(232)104(60-83-29-19-18-20-30-83)179-147(236)110(72-245)184-134(223)95(35-25-28-58-158)170-129(218)79(10)167-128(217)78(9)168-133(222)97(45-51-115(204)205)171-135(224)98(46-52-116(206)207)172-136(225)99(47-53-117(208)209)173-146(235)109(71-244)185-139(228)103(61-84-36-40-88(197)41-37-84)178-137(226)101(49-55-119(212)213)176-152(241)126(82(13)196)192-148(237)121(75(5)6)188-145(234)108(66-120(214)215)181-141(230)107(65-111(160)199)183-153(242)125(81(12)195)191-144(233)105(62-85-38-42-89(198)43-39-85)182-151(240)124(80(11)194)187-113(201)70-165-132(221)96(44-50-114(202)203)186-154(243)155(14,15)193-130(219)91(159)64-87-68-162-73-166-87/h18-22,29-32,36-43,67-68,73-82,91,93-110,121-126,163,194-198,244-245H,16-17,23-28,33-35,44-66,69-72,156-159H2,1-15H3,(H2,160,199)(H2,161,216)(H,162,166)(H,164,220)(H,165,221)(H,167,217)(H,168,222)(H,169,200)(H,170,218)(H,171,224)(H,172,225)(H,173,235)(H,174,238)(H,175,239)(H,176,241)(H,177,229)(H,178,226)(H,179,236)(H,180,227)(H,181,230)(H,182,240)(H,183,242)(H,184,223)(H,185,228)(H,186,243)(H,187,201)(H,188,234)(H,189,231)(H,190,232)(H,191,233)(H,192,237)(H,193,219)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)/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 |
NLFVDSBQONBMGM-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