General Information of the Compound
| Compound ID |
CP0869686
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| Compound Name |
(4S,7S,10S,13S,16S,19R,22S,25S,28S,31S,34S,37S,40R,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-13,25,28,31-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-19,40-bis(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 |
C158H238N38O50S2
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| Molecular Weight |
3533.992
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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](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](CS)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/C158H238N38O50S2/c1-17-79(9)125(152(241)177-96(35-25-28-58-160)133(222)167-71-115(203)171-95(130(164)219)34-24-27-57-159)192-145(234)105(61-77(5)6)180-143(232)109(65-88-69-166-94-33-23-22-32-92(88)94)183-140(229)103(50-56-122(215)216)178-153(242)126(80(10)18-2)193-146(235)107(62-85-30-20-19-21-31-85)181-139(228)102(49-55-121(213)214)174-136(225)97(36-26-29-59-161)172-149(238)112(73-247)187-131(220)81(11)170-135(224)99(46-52-118(207)208)173-137(226)100(47-53-119(209)210)175-138(227)101(48-54-120(211)212)176-141(230)104(60-76(3)4)179-142(231)106(63-86-37-41-90(200)42-38-86)182-150(239)113(74-248)188-156(245)129(84(14)199)195-151(240)124(78(7)8)191-148(237)111(68-123(217)218)184-144(233)110(67-114(163)202)186-155(244)128(83(13)198)194-147(236)108(64-87-39-43-91(201)44-40-87)185-154(243)127(82(12)197)190-116(204)72-168-134(223)98(45-51-117(205)206)189-157(246)158(15,16)196-132(221)93(162)66-89-70-165-75-169-89/h19-23,30-33,37-44,69-70,75-84,93,95-113,124-129,166,197-201,247-248H,17-18,24-29,34-36,45-68,71-74,159-162H2,1-16H3,(H2,163,202)(H2,164,219)(H,165,169)(H,167,222)(H,168,223)(H,170,224)(H,171,203)(H,172,238)(H,173,226)(H,174,225)(H,175,227)(H,176,230)(H,177,241)(H,178,242)(H,179,231)(H,180,232)(H,181,228)(H,182,239)(H,183,229)(H,184,233)(H,185,243)(H,186,244)(H,187,220)(H,188,245)(H,189,246)(H,190,204)(H,191,237)(H,192,234)(H,193,235)(H,194,236)(H,195,240)(H,196,221)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)/t79-,80-,81-,82+,83+,84+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
SUTDCUZFUNETNA-DYQRJDKPSA-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