General Information of the Compound
| Compound ID |
CP0874180
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| Compound Name |
(2S,12S,19S,22S)-22-((2S)-4-amino-2-((1S,2S)-2-((2S)-2-((2S)-6-amino-2-((3S,4R)-4-((3S,6S,9S,20S,23S,26S,29S,32S,35S,38S,41S,44S)-12-(2-amino-2-oxoethyl)-1-((1S,2S)-2-((S)-2-((S)-2-((1S,2S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)cyclopentanecarboxamido)-3-carboxypropanamido)propanamido)cyclopentyl)-35-(3-amino-3-oxopropyl)-23,32-bis(4-aminobutyl)-3-benzyl-9-(2-carboxyethyl)-29-(3-guanidinopropyl)-16-(4-hydroxybenzyl)-6,20-bis((R)-1-hydroxyethyl)-26,38-diisobutyl-41,44-dimethyl-1,4,7,10,14,18,21,24,27,30,33,36,39,42-tetradecaoxo-2,5,8,11,15,19,22,25,28,31,34,37,40,43-tetradecaazapentatetracontanamido)pyrrolidine-3-carboxamido)hexanamido)-3-(4-hydroxyphenyl)propanamido)cyclopentanecarboxamido)-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 |
C165H263N45O46
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| Molecular Weight |
3613.188
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CC(Cc1ccc(O)cc1)NC(=O)CC(CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=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@@H](C)O)[C@@H](C)O)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
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| InChI |
InChI=1S/C165H263N45O46/c1-83(2)64-116(154(245)184-86(7)139(230)183-87(8)141(232)207-124-80-177-79-104(124)145(236)193-110(37-18-23-59-168)151(242)205-119(69-94-46-50-100(215)51-47-94)158(249)192-108-42-28-35-103(108)143(234)200-121(75-127(174)218)159(250)206-123(77-135(228)229)160(251)204-117(65-84(3)4)156(247)187-95(32-16-21-57-166)72-130(221)189-109(36-17-22-58-167)147(238)181-81-132(223)179-63-56-128(219)208-138(91(12)213)164(255)256)202-153(244)114(52-54-125(172)216)196-149(240)111(38-19-24-60-169)194-150(241)113(43-29-62-180-165(175)176)195-157(248)118(66-85(5)6)203-152(243)112(39-20-25-61-170)197-162(253)136(89(10)211)209-131(222)73-96(67-93-44-48-99(214)49-45-93)186-129(220)74-97(71-126(173)217)188-148(239)115(53-55-133(224)225)198-163(254)137(90(11)212)210-161(252)120(68-92-30-14-13-15-31-92)199-142(233)101-33-26-40-106(101)190-140(231)88(9)185-155(246)122(76-134(226)227)201-144(235)102-34-27-41-107(102)191-146(237)105(171)70-98-78-178-82-182-98/h13-15,30-31,44-51,78,82-91,95-97,101-124,136-138,177,211-215H,16-29,32-43,52-77,79-81,166-171H2,1-12H3,(H2,172,216)(H2,173,217)(H2,174,218)(H,178,182)(H,179,223)(H,181,238)(H,183,230)(H,184,245)(H,185,246)(H,186,220)(H,187,247)(H,188,239)(H,189,221)(H,190,231)(H,191,237)(H,192,249)(H,193,236)(H,194,241)(H,195,248)(H,196,240)(H,197,253)(H,198,254)(H,199,233)(H,200,234)(H,201,235)(H,202,244)(H,203,243)(H,204,251)(H,205,242)(H,206,250)(H,207,232)(H,208,219)(H,209,222)(H,210,252)(H,224,225)(H,226,227)(H,228,229)(H,255,256)(H4,175,176,180)/t86-,87-,88-,89+,90+,91+,95?,96?,97?,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,136-,137-,138-/m0/s1
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| InChIKey |
YRZRZEZYQLLXHK-PCOIMXLVSA-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