General Information of the Compound
| Compound ID |
CP0900146
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| Compound Name |
(2S,12S,19S,22S)-22-((2S)-2-((1S,2S)-2-((2S)-2-((2S)-2-((3S,4R)-4-((7S,10S,13S,16S,19S,26S,29S,32S)-1-((1S,2S)-2-((S)-2-((2S,3R)-2-((S)-2-((1S,2S)-2-((S)-2-((S)-2-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentanecarboxamido)-3-carboxypropanamido)propanamido)cyclopentanecarboxamido)-3-phenylpropanamido)-3-hydroxybutanamido)-4-carboxybutanamido)cyclopentyl)-10,19-bis(4-aminobutyl)-16-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-13,26-diisobutyl-29,32-dimethyl-1,5,8,11,14,17,20,24,27,30-decaoxo-2,6,9,12,15,18,21,25,28,31-decaazatritriacontanamido)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 |
C166H263N43O45
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| Molecular Weight |
3581.186
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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)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(CC(=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)NCCC(=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)Cc1ccc(O)cc1)[C@@H](C)O
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| InChI |
InChI=1S/C166H263N43O45/c1-85(2)68-118(154(242)183-88(7)140(228)182-89(8)142(230)206-127-82-175-81-107(127)147(235)194-114(41-20-25-63-170)151(239)204-121(73-97-50-54-102(215)55-51-97)158(246)192-110-45-29-37-105(110)145(233)200-124(77-128(172)216)160(248)205-126(79-136(226)227)161(249)203-119(69-86(3)4)156(244)186-98(34-17-22-60-167)75-131(219)188-112(39-18-23-61-168)149(237)180-83-133(221)177-66-58-130(218)207-139(93(12)212)165(253)254)189-129(217)59-67-178-148(236)113(40-19-24-62-169)195-150(238)116(47-31-65-179-166(173)174)196-157(245)120(70-87(5)6)202-152(240)115(42-21-26-64-171)197-163(251)137(91(10)210)208-132(220)76-99(71-96-48-52-101(214)53-49-96)187-143(231)103-35-27-44-109(103)191-153(241)117(56-57-134(222)223)198-164(252)138(92(11)211)209-162(250)122(72-95-32-15-14-16-33-95)199-144(232)104-36-28-43-108(104)190-141(229)90(9)184-155(243)125(78-135(224)225)201-146(234)106-38-30-46-111(106)193-159(247)123(185-94(13)213)74-100-80-176-84-181-100/h14-16,32-33,48-55,80,84-93,98-99,103-127,137-139,175,210-212,214-215H,17-31,34-47,56-79,81-83,167-171H2,1-13H3,(H2,172,216)(H,176,181)(H,177,221)(H,178,236)(H,180,237)(H,182,228)(H,183,242)(H,184,243)(H,185,213)(H,186,244)(H,187,231)(H,188,219)(H,189,217)(H,190,229)(H,191,241)(H,192,246)(H,193,247)(H,194,235)(H,195,238)(H,196,245)(H,197,251)(H,198,252)(H,199,232)(H,200,233)(H,201,234)(H,202,240)(H,203,249)(H,204,239)(H,205,248)(H,206,230)(H,207,218)(H,208,220)(H,209,250)(H,222,223)(H,224,225)(H,226,227)(H,253,254)(H4,173,174,179)/t88-,89-,90-,91+,92+,93+,98?,99?,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,137-,138-,139-/m0/s1
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| InChIKey |
HMYPFKZEKBMGAI-LXVKGISASA-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