General Information of the Compound
| Compound ID |
CP0849905
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| Compound Name |
(2S,9S,12S,15S,22S,25S,28S,35S,38S,41S,48S,51S,54S,61S,64S,67S,74S,77S,80S)-84-((S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-2,15,64-tris(2-amino-2-oxoethyl)-41-(3-amino-3-oxopropyl)-25,28,45-tris(4-aminobutyl)-74-benzyl-9-sec-butyl-67-(carboxymethyl)-48,54-bis(3-guanidinopropyl)-22,61-bis(4-hydroxybenzyl)-58,71-bis(1-hydroxyethyl)-6,19,38,51-tetraisobutyl-32,77-diisopropyl-12,35,80-trimethyl-4,8,11,14,17,21,24,27,30,34,37,40,43,47,50,53,56,60,63,66,69,73,76,79,82-pentacosaoxo-3,7,10,13,16,20,23,26,29,33,36,39,42,46,49,52,55,59,62,65,68,72,75,78,81-pentacosaazahexaoctacontane-1,86-dioic acid
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| Structure |
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| Formula |
C155H253N43O42
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| Molecular Weight |
3390.988
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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)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(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/C155H253N43O42/c1-20-83(14)132(152(238)178-94(55-78(4)5)64-125(211)184-116(153(239)240)69-121(163)207)198-135(221)86(17)174-143(229)113(67-119(161)205)182-124(210)63-93(54-77(2)3)176-144(230)110(59-90-39-43-97(202)44-40-90)192-140(226)102(36-26-29-51-158)185-138(224)100(35-25-28-50-157)179-126(212)70-105(81(10)11)187-133(219)85(16)173-142(228)108(56-79(6)7)190-141(227)104(47-48-118(160)204)181-123(209)62-92(34-24-27-49-156)175-137(223)103(38-31-53-170-155(166)167)186-145(231)109(57-80(8)9)191-139(225)101(37-30-52-169-154(164)165)180-127(213)71-106(87(18)200)188-146(232)111(60-91-41-45-98(203)46-42-91)193-148(234)114(68-120(162)206)194-149(235)115(73-130(217)218)183-128(214)72-107(88(19)201)189-147(233)112(58-89-32-22-21-23-33-89)195-151(237)131(82(12)13)197-134(220)84(15)172-122(208)65-95(66-129(215)216)177-150(236)117(75-199)196-136(222)99(159)61-96-74-168-76-171-96/h21-23,32-33,39-46,74,76-88,92-95,99-117,131-132,199-203H,20,24-31,34-38,47-73,75,156-159H2,1-19H3,(H2,160,204)(H2,161,205)(H2,162,206)(H2,163,207)(H,168,171)(H,172,208)(H,173,228)(H,174,229)(H,175,223)(H,176,230)(H,177,236)(H,178,238)(H,179,212)(H,180,213)(H,181,209)(H,182,210)(H,183,214)(H,184,211)(H,185,224)(H,186,231)(H,187,219)(H,188,232)(H,189,233)(H,190,227)(H,191,225)(H,192,226)(H,193,234)(H,194,235)(H,195,237)(H,196,222)(H,197,220)(H,198,221)(H,215,216)(H,217,218)(H,239,240)(H4,164,165,169)(H4,166,167,170)/t83-,84-,85-,86-,87?,88?,92?,93?,94?,95?,99-,100-,101-,102-,103-,104-,105?,106?,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,131-,132-/m0/s1
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| InChIKey |
CYXLPULRYWKXGY-VPDBYFQGSA-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
Protein ID: PT01361, Vasoactive intestinal polypeptide receptor 1
Protein ID: PT04077, Vasoactive intestinal polypeptide receptor 2