General Information of the Compound
| Compound ID |
CP0900142
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| Compound Name |
(2S,9S,12S,15S,22S,25S,28S,35S,38S,41S,48S,51S,54S,61S,64S,67S,70S,73S,76S,79S,82S)-2,15,64-tris(2-amino-2-oxoethyl)-82-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-41-(3-amino-3-oxopropyl)-25,28,45-tris(4-aminobutyl)-73-benzyl-9-sec-butyl-67-(carboxymethyl)-48,54-bis(3-guanidinopropyl)-22,61-bis(4-hydroxybenzyl)-70-((R)-1-hydroxyethyl)-58-(1-hydroxyethyl)-6,19,38,51-tetraisobutyl-32,76-diisopropyl-12,35,79-trimethyl-4,8,11,14,17,21,24,27,30,34,37,40,43,47,50,53,56,60,63,66,69,72,75,78,81-pentacosaoxo-3,7,10,13,16,20,23,26,29,33,36,39,42,46,49,52,55,59,62,65,68,71,74,77,80-pentacosaazatetraoctacontane-1,84-dioic acid
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| Structure |
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| Formula |
C153H249N43O42
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| Molecular Weight |
3362.934
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
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| InChI |
InChI=1S/C153H249N43O42/c1-20-81(14)127(149(235)175-92(55-76(4)5)64-121(208)180-113(151(237)238)67-118(161)205)195-131(217)84(17)171-139(225)109(65-116(159)203)179-120(207)63-91(54-75(2)3)174-141(227)106(59-88-39-43-94(200)44-40-88)187-136(222)99(36-26-29-51-156)181-134(220)97(35-25-28-50-155)176-122(209)68-102(79(10)11)183-129(215)82(15)170-138(224)104(56-77(6)7)185-137(223)101(47-48-115(158)202)178-119(206)62-90(34-24-27-49-154)173-133(219)100(38-31-53-168-153(164)165)182-142(228)105(57-78(8)9)186-135(221)98(37-30-52-167-152(162)163)177-123(210)69-103(85(18)198)184-143(229)107(60-89-41-45-95(201)46-42-89)188-144(230)110(66-117(160)204)189-145(231)112(71-125(213)214)192-150(236)128(86(19)199)196-146(232)108(58-87-32-22-21-23-33-87)191-148(234)126(80(12)13)194-130(216)83(16)172-140(226)111(70-124(211)212)190-147(233)114(73-197)193-132(218)96(157)61-93-72-166-74-169-93/h21-23,32-33,39-46,72,74-86,90-92,96-114,126-128,197-201H,20,24-31,34-38,47-71,73,154-157H2,1-19H3,(H2,158,202)(H2,159,203)(H2,160,204)(H2,161,205)(H,166,169)(H,170,224)(H,171,225)(H,172,226)(H,173,219)(H,174,227)(H,175,235)(H,176,209)(H,177,210)(H,178,206)(H,179,207)(H,180,208)(H,181,220)(H,182,228)(H,183,215)(H,184,229)(H,185,223)(H,186,221)(H,187,222)(H,188,230)(H,189,231)(H,190,233)(H,191,234)(H,192,236)(H,193,218)(H,194,216)(H,195,217)(H,196,232)(H,211,212)(H,213,214)(H,237,238)(H4,162,163,167)(H4,164,165,168)/t81-,82-,83-,84-,85?,86+,90?,91?,92?,96-,97-,98-,99-,100-,101-,102?,103?,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,126-,127-,128-/m0/s1
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| InChIKey |
QDDZMHBFJYESQD-JDHAFQEFSA-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