General Information of the Compound
| Compound ID |
CP0751916
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| Compound Name |
(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,87S)-21-((1H-indol-3-yl)methyl)-1-amino-87-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)propanamido)-45-(3-amino-3-oxopropyl)-12,36-bis(4-aminobutyl)-30,78-dibenzyl-27-sec-butyl-33,51-bis(2-carboxyethyl)-69-(carboxymethyl)-57-(4-hydroxybenzyl)-75-((R)-1-hydroxyethyl)-81-((S)-1-hydroxyethyl)-60,63,72-tris(hydroxymethyl)-1-imino-18,54-diisobutyl-15,66-diisopropyl-24,39,42,79-tetramethyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-heptacosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85-octacosaazanonaoctacontane-6,89-dicarboxylic acid
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| Structure |
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| Formula |
C150H227N39O46
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| Molecular Weight |
3312.693
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| Canonical SMILES |
CC[C@H](C)[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](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc1cnc[nH]1)[C@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C
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| InChI |
InChI=1S/C150H227N39O46/c1-18-77(10)120(146(231)167-81(14)126(211)175-104(61-87-64-159-92-37-26-25-36-90(87)92)136(221)177-101(57-74(4)5)137(222)185-118(75(6)7)144(229)174-93(38-27-29-53-151)128(213)160-67-112(198)169-99(149(234)235)40-31-55-158-150(155)156)187-138(223)103(58-84-32-21-19-22-33-84)178-133(218)98(48-52-116(204)205)173-132(217)94(39-28-30-54-152)170-124(209)79(12)164-123(208)78(11)166-131(216)97(45-49-110(154)196)168-111(197)66-161-130(215)96(47-51-115(202)203)172-134(219)100(56-73(2)3)176-135(220)102(59-86-41-43-89(195)44-42-86)179-140(225)106(69-190)181-142(227)108(71-192)182-145(230)119(76(8)9)186-139(224)105(63-117(206)207)180-141(226)107(70-191)183-147(232)121(82(15)193)188-143(228)109(60-85-34-23-20-24-35-85)189(17)148(233)122(83(16)194)184-113(199)68-162-129(214)95(46-50-114(200)201)171-125(210)80(13)165-127(212)91(153)62-88-65-157-72-163-88/h19-26,32-37,41-44,64-65,72-83,91,93-109,118-122,159,190-195H,18,27-31,38-40,45-63,66-71,151-153H2,1-17H3,(H2,154,196)(H,157,163)(H,160,213)(H,161,215)(H,162,214)(H,164,208)(H,165,212)(H,166,216)(H,167,231)(H,168,197)(H,169,198)(H,170,209)(H,171,210)(H,172,219)(H,173,217)(H,174,229)(H,175,211)(H,176,220)(H,177,221)(H,178,218)(H,179,225)(H,180,226)(H,181,227)(H,182,230)(H,183,232)(H,184,199)(H,185,222)(H,186,224)(H,187,223)(H,188,228)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,234,235)(H4,155,156,158)/t77-,78+,79+,80-,81+,82+,83-,91+,93-,94+,95-,96+,97+,98+,99+,100+,101-,102+,103+,104-,105+,106+,107+,108+,109+,118-,119+,120-,121-,122+/m0/s1
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| InChIKey |
LXQDPAXXFSPRCJ-GYUGBAFMSA-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