General Information of the Compound
| Compound ID |
CP0891306
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| Compound Name |
(2S,9S,12S,15S,22S,25S,28S,35S,38S,41S,48S,51S,54S,61S,64S,67S,70S,73S,80S,83S)-2,15,64-tris(2-amino-2-oxoethyl)-83-((R)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido)-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-32,77-diisopropyl-12,35,80-trimethyl-4,8,11,14,17,21,24,27,30,34,37,40,43,47,50,53,56,60,63,66,69,72,75,79,82-pentacosaoxo-3,7,10,13,16,20,23,26,29,33,36,39,42,46,49,52,55,59,62,65,68,71,74,78,81-pentacosaazapentaoctacontane-1,85-dioic acid
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| Structure |
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| Formula |
C160H255N43O41
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| Molecular Weight |
3437.06
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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)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)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/C160H255N43O41/c1-20-87(14)135(156(241)182-99(60-82(4)5)70-129(214)188-122(158(243)244)73-126(168)211)202-139(224)90(17)179-147(232)118(71-124(166)209)187-128(213)69-98(59-81(2)3)181-149(234)115(65-95-44-48-101(206)49-45-95)197-144(229)106(41-29-32-56-163)189-142(227)104(40-28-31-55-162)183-130(215)74-109(85(10)11)191-137(222)88(15)177-146(231)112(61-83(6)7)195-145(230)108(52-53-123(165)208)185-127(212)68-97(39-27-30-54-161)180-141(226)107(43-34-58-175-160(171)172)190-150(235)113(62-84(8)9)196-143(228)105(42-33-57-174-159(169)170)184-132(217)76-111(91(18)204)193-151(236)117(66-96-46-50-102(207)51-47-96)198-153(238)119(72-125(167)210)199-154(239)121(78-134(220)221)201-157(242)136(92(19)205)203-155(240)114(63-93-35-23-21-24-36-93)186-131(216)75-110(86(12)13)192-138(223)89(16)178-148(233)120(77-133(218)219)200-152(237)116(64-94-37-25-22-26-38-94)194-140(225)103(164)67-100-79-173-80-176-100/h21-26,35-38,44-51,79-92,97-99,103-122,135-136,204-207H,20,27-34,39-43,52-78,161-164H2,1-19H3,(H2,165,208)(H2,166,209)(H2,167,210)(H2,168,211)(H,173,176)(H,177,231)(H,178,233)(H,179,232)(H,180,226)(H,181,234)(H,182,241)(H,183,215)(H,184,217)(H,185,212)(H,186,216)(H,187,213)(H,188,214)(H,189,227)(H,190,235)(H,191,222)(H,192,223)(H,193,236)(H,194,225)(H,195,230)(H,196,228)(H,197,229)(H,198,238)(H,199,239)(H,200,237)(H,201,242)(H,202,224)(H,203,240)(H,218,219)(H,220,221)(H,243,244)(H4,169,170,174)(H4,171,172,175)/t87-,88-,89-,90-,91?,92+,97?,98?,99?,103-,104-,105-,106-,107-,108-,109?,110?,111?,112-,113-,114-,115-,116+,117-,118-,119-,120-,121-,122-,135-,136-/m0/s1
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| InChIKey |
PMAVWIUHRNZTBP-LREDOTFTSA-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