General Information of the Compound
| Compound ID |
CP0966225
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| Compound Name |
(4S,7S,10S,13S,16S,19R,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5R,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-carbamoyl-1-(1H-indol-3-yl)-5-(mercaptomethyl)-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-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-19-(mercaptomethyl)-22-methyl-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 |
C157H234N38O52S2
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| Molecular Weight |
3549.947
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CS)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](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C157H234N38O52S2/c1-15-77(7)124(152(243)177-101(48-55-120(214)215)140(231)182-107(64-86-68-165-92-31-21-20-30-90(86)92)143(234)187-111(73-249)149(240)192-125(78(8)16-2)151(242)176-94(33-23-26-58-159)132(223)166-70-113(202)170-93(129(163)220)32-22-25-57-158)191-145(236)105(61-83-28-18-17-19-29-83)181-138(229)100(47-54-119(212)213)173-135(226)95(34-24-27-59-160)171-148(239)110(72-248)186-130(221)79(9)169-134(225)97(44-51-116(206)207)172-136(227)98(45-52-117(208)209)174-137(228)99(46-53-118(210)211)175-141(232)103(60-75(3)4)179-142(233)104(62-84-35-39-88(199)40-36-84)180-139(230)102(49-56-121(216)217)178-154(245)128(82(12)198)194-150(241)123(76(5)6)190-147(238)109(67-122(218)219)183-144(235)108(66-112(162)201)185-155(246)127(81(11)197)193-146(237)106(63-85-37-41-89(200)42-38-85)184-153(244)126(80(10)196)189-114(203)71-167-133(224)96(43-50-115(204)205)188-156(247)157(13,14)195-131(222)91(161)65-87-69-164-74-168-87/h17-21,28-31,35-42,68-69,74-82,91,93-111,123-128,165,196-200,248-249H,15-16,22-27,32-34,43-67,70-73,158-161H2,1-14H3,(H2,162,201)(H2,163,220)(H,164,168)(H,166,223)(H,167,224)(H,169,225)(H,170,202)(H,171,239)(H,172,227)(H,173,226)(H,174,228)(H,175,232)(H,176,242)(H,177,243)(H,178,245)(H,179,233)(H,180,230)(H,181,229)(H,182,231)(H,183,235)(H,184,244)(H,185,246)(H,186,221)(H,187,234)(H,188,247)(H,189,203)(H,190,238)(H,191,236)(H,192,240)(H,193,237)(H,194,241)(H,195,222)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)/t77-,78-,79-,80+,81+,82+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,123-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
VDVANHDDYPSFCZ-AVYDOBKESA-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