General Information of the Compound
| Compound ID |
CP0958600
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37S,40S,43R,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-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-55,61-bis((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-22,43-bis(mercaptomethyl)-19-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 |
C159H238N38O51S2
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| Molecular Weight |
3562.002
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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](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)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](CS)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)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/C159H238N38O51S2/c1-16-80(9)127(154(244)179-96(34-24-27-59-161)134(224)168-72-116(203)172-95(131(165)221)33-23-26-58-160)194-147(237)106(62-78(5)6)182-145(235)110(66-88-70-167-94-32-22-21-31-92(88)94)185-141(231)104(50-57-124(217)218)180-155(245)128(81(10)17-2)195-148(238)108(63-85-29-19-18-20-30-85)184-139(229)101(47-54-121(211)212)174-136(226)97(35-25-28-60-162)173-132(222)82(11)171-151(241)113(74-249)189-142(232)103(49-56-123(215)216)176-137(227)99(45-52-119(207)208)175-138(228)100(46-53-120(209)210)177-143(233)105(61-77(3)4)181-144(234)107(64-86-36-40-90(200)41-37-86)183-140(230)102(48-55-122(213)214)178-152(242)114(75-250)190-153(243)126(79(7)8)193-150(240)112(69-125(219)220)186-146(236)111(68-115(164)202)188-157(247)130(84(13)199)196-149(239)109(65-87-38-42-91(201)43-39-87)187-156(246)129(83(12)198)192-117(204)73-169-135(225)98(44-51-118(205)206)191-158(248)159(14,15)197-133(223)93(163)67-89-71-166-76-170-89/h18-22,29-32,36-43,70-71,76-84,93,95-114,126-130,167,198-201,249-250H,16-17,23-28,33-35,44-69,72-75,160-163H2,1-15H3,(H2,164,202)(H2,165,221)(H,166,170)(H,168,224)(H,169,225)(H,171,241)(H,172,203)(H,173,222)(H,174,226)(H,175,228)(H,176,227)(H,177,233)(H,178,242)(H,179,244)(H,180,245)(H,181,234)(H,182,235)(H,183,230)(H,184,229)(H,185,231)(H,186,236)(H,187,246)(H,188,247)(H,189,232)(H,190,243)(H,191,248)(H,192,204)(H,193,240)(H,194,237)(H,195,238)(H,196,239)(H,197,223)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)/t80-,81-,82-,83+,84+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
LQBKQIMLGMAWTC-YLHUJIBKSA-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