General Information of the Compound
| Compound ID |
CP0854009
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| Compound Name |
(2S,12S,19S,22S)-22-((2S)-2-((1S,2S)-2-((2S)-2-((2S)-2-((3S,4R)-4-((3S,6S,13S,16S,19S,22S,26S,29S,32S,35S,38S,41S,44S,51S,54S)-1-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentyl)-22-(2-amino-2-oxoethyl)-44-(3-amino-3-oxopropyl)-32,41-bis(4-aminobutyl)-13-benzyl-19-(2-carboxyethyl)-3-(carboxymethyl)-38-(3-guanidinopropyl)-26-(4-hydroxybenzyl)-16,29-bis((R)-1-hydroxyethyl)-35,47-diisobutyl-9-isopropyl-6,51,54-trimethyl-1,4,7,11,14,17,20,24,27,30,33,36,39,42,45,49,52-heptadecaoxo-2,5,8,12,15,18,21,25,28,31,34,37,40,43,46,50,53-heptadecaazapentapentacontanamido)pyrrolidine-3-carboxamido)-6-aminohexanamido)-3-(4-hydroxyphenyl)propanamido)cyclopentanecarboxamido)-4-amino-4-oxobutanamido)-12,16-bis(4-aminobutyl)-2-((R)-1-hydroxyethyl)-19-isobutyl-4,8,11,14,18,21-hexaoxo-3,7,10,13,17,20-hexaazatetracosane-1,24-dioic acid
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| Structure |
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| Formula |
C167H267N45O47
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| Molecular Weight |
3657.241
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C167H267N45O47/c1-84(2)64-99(73-131(223)184-88(9)142(234)185-89(10)144(236)209-126-81-178-80-106(126)147(239)196-110(38-21-26-59-170)153(245)207-121(69-97-46-50-103(218)51-47-97)158(250)194-107-41-29-35-104(107)145(237)203-123(75-129(175)221)160(252)208-125(78-138(232)233)161(253)206-117(65-85(3)4)156(248)188-98(34-19-24-57-168)72-132(224)191-109(37-20-25-58-169)148(240)182-82-135(227)180-63-56-130(222)210-141(93(14)215)166(258)259)189-149(241)114(52-54-127(173)219)199-151(243)111(39-22-27-60-171)197-152(244)113(43-31-62-181-167(176)177)198-157(249)118(66-86(5)6)205-154(246)112(40-23-28-61-172)200-164(256)139(91(12)213)211-163(255)120(68-96-44-48-102(217)49-45-96)192-133(225)74-100(71-128(174)220)190-150(242)115(53-55-136(228)229)201-165(257)140(92(13)214)212-162(254)119(67-95-32-17-16-18-33-95)193-134(226)76-116(87(7)8)202-143(235)90(11)186-155(247)124(77-137(230)231)204-146(238)105-36-30-42-108(105)195-159(251)122(187-94(15)216)70-101-79-179-83-183-101/h16-18,32-33,44-51,79,83-93,98-100,104-126,139-141,178,213-215,217-218H,19-31,34-43,52-78,80-82,168-172H2,1-15H3,(H2,173,219)(H2,174,220)(H2,175,221)(H,179,183)(H,180,227)(H,182,240)(H,184,223)(H,185,234)(H,186,247)(H,187,216)(H,188,248)(H,189,241)(H,190,242)(H,191,224)(H,192,225)(H,193,226)(H,194,250)(H,195,251)(H,196,239)(H,197,244)(H,198,249)(H,199,243)(H,200,256)(H,201,257)(H,202,235)(H,203,237)(H,204,238)(H,205,246)(H,206,253)(H,207,245)(H,208,252)(H,209,236)(H,210,222)(H,211,255)(H,212,254)(H,228,229)(H,230,231)(H,232,233)(H,258,259)(H4,176,177,181)/t88-,89-,90-,91+,92+,93+,98?,99?,100-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116?,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,139-,140-,141-/m0/s1
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| InChIKey |
LDQLVDLNBNZAIS-DWMAFCPXSA-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