General Information of the Compound
| Compound ID |
CP0854642
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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,25S,28S,31S,34S,41S,44S,47S,50S,53S)-1-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentyl)-22-(2-amino-2-oxoethyl)-44-(3-amino-3-oxopropyl)-31,41-bis(4-aminobutyl)-13-benzyl-19-(2-carboxyethyl)-3-(carboxymethyl)-37-(3-guanidinopropyl)-25-(4-hydroxybenzyl)-16,28-bis((R)-1-hydroxyethyl)-34,47-diisobutyl-9-isopropyl-6,50,53-trimethyl-1,4,7,11,14,17,20,23,26,29,32,35,39,42,45,48,51-heptadecaoxo-2,5,8,12,15,18,21,24,27,30,33,36,40,43,46,49,52-heptadecaazatetrapentacontanamido)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 |
C166H265N45O47
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| Molecular Weight |
3643.214
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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)C(=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)NC(CCCNC(=N)N)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=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)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C166H265N45O47/c1-83(2)64-114(152(244)184-87(9)140(232)183-88(10)142(234)208-125-80-177-79-104(125)145(237)194-109(40-22-27-60-170)148(240)204-118(68-95-44-48-100(216)49-45-95)156(248)192-105-42-29-36-102(105)143(235)199-121(73-127(173)219)158(250)207-124(77-136(230)231)160(252)203-116(66-85(5)6)155(247)187-97(34-19-24-57-167)71-130(222)189-107(38-20-25-58-168)146(238)181-81-133(225)179-63-56-129(221)209-139(92(14)214)165(257)258)201-150(242)111(52-54-126(172)218)195-147(239)108(39-21-26-59-169)190-131(223)72-98(35-31-62-180-166(175)176)188-154(246)115(65-84(3)4)202-149(241)110(41-23-28-61-171)196-163(255)137(90(12)212)211-162(254)119(69-96-46-50-101(217)51-47-96)205-159(251)122(74-128(174)220)206-151(243)112(53-55-134(226)227)197-164(256)138(91(13)213)210-161(253)117(67-94-32-17-16-18-33-94)191-132(224)75-113(86(7)8)198-141(233)89(11)185-153(245)123(76-135(228)229)200-144(236)103-37-30-43-106(103)193-157(249)120(186-93(15)215)70-99-78-178-82-182-99/h16-18,32-33,44-51,78,82-92,97-98,102-125,137-139,177,212-214,216-217H,19-31,34-43,52-77,79-81,167-171H2,1-15H3,(H2,172,218)(H2,173,219)(H2,174,220)(H,178,182)(H,179,225)(H,181,238)(H,183,232)(H,184,244)(H,185,245)(H,186,215)(H,187,247)(H,188,246)(H,189,222)(H,190,223)(H,191,224)(H,192,248)(H,193,249)(H,194,237)(H,195,239)(H,196,255)(H,197,256)(H,198,233)(H,199,235)(H,200,236)(H,201,242)(H,202,241)(H,203,252)(H,204,240)(H,205,251)(H,206,243)(H,207,250)(H,208,234)(H,209,221)(H,210,253)(H,211,254)(H,226,227)(H,228,229)(H,230,231)(H,257,258)(H4,175,176,180)/t87-,88-,89-,90+,91+,92+,97?,98?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,137-,138-,139-/m0/s1
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| InChIKey |
PANAWALKZDWMGB-JEUYGCBHSA-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