General Information of the Compound
| Compound ID |
CP0900145
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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-((1S,2S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)cyclopentanecarboxamido)-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 |
C156H253N43O41
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| Molecular Weight |
3387
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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]1CCC[C@@H]1NC(=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/C156H253N43O41/c1-20-83(14)130(152(237)178-94(58-78(4)5)67-124(210)183-117(154(239)240)70-121(164)207)198-134(219)86(17)174-143(228)113(68-119(162)205)182-123(209)66-93(57-77(2)3)177-145(230)110(62-90-42-46-96(202)47-43-90)192-140(225)103(38-26-29-54-159)185-138(223)101(37-25-28-53-158)179-125(211)71-106(81(10)11)187-132(217)84(15)173-142(227)108(59-79(6)7)190-141(226)105(50-51-118(161)204)181-122(208)65-92(35-24-27-52-157)176-137(222)104(41-32-56-171-156(167)168)186-146(231)109(60-80(8)9)191-139(224)102(40-31-55-170-155(165)166)180-126(212)72-107(87(18)200)188-147(232)111(63-91-44-48-97(203)49-45-91)193-148(233)114(69-120(163)206)194-149(234)116(74-128(215)216)196-153(238)131(88(19)201)199-150(235)112(61-89-33-22-21-23-34-89)195-151(236)129(82(12)13)197-133(218)85(16)175-144(229)115(73-127(213)214)189-135(220)98-36-30-39-100(98)184-136(221)99(160)64-95-75-169-76-172-95/h21-23,33-34,42-49,75-88,92-94,98-117,129-131,200-203H,20,24-32,35-41,50-74,157-160H2,1-19H3,(H2,161,204)(H2,162,205)(H2,163,206)(H2,164,207)(H,169,172)(H,173,227)(H,174,228)(H,175,229)(H,176,222)(H,177,230)(H,178,237)(H,179,211)(H,180,212)(H,181,208)(H,182,209)(H,183,210)(H,184,221)(H,185,223)(H,186,231)(H,187,217)(H,188,232)(H,189,220)(H,190,226)(H,191,224)(H,192,225)(H,193,233)(H,194,234)(H,195,236)(H,196,238)(H,197,218)(H,198,219)(H,199,235)(H,213,214)(H,215,216)(H,239,240)(H4,165,166,170)(H4,167,168,171)/t83-,84-,85-,86-,87?,88+,92?,93?,94?,98-,99-,100-,101-,102-,103-,104-,105-,106?,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,129-,130-,131-/m0/s1
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| InChIKey |
ZINYACDRYOXQEP-XQJBCLANSA-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