General Information of the Compound
| Compound ID |
CP0903086
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| Compound Name |
(3S,6S,9S,12S,15S,18S)-18-((S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-9-benzyl-3-((3S,6S,9S,12S,15S,18S,21S,24S)-1,27-diamino-24-((1S,2S)-2-((2S)-1-((2S)-1-((2S)-6-amino-1-((3R,4S)-4-((2S)-1-((2S)-1-((1S,2S)-2-((6S,9S,16S,19S,22S)-1-amino-13-(2-amino-2-oxoethyl)-9,16-bis(4-aminobutyl)-19-sec-butyl-6-((S)-1-carboxy-2-(4-hydroxyphenyl)ethylcarbamoyl)-23-hydroxy-1-imino-8,11,15,18,21-pentaoxo-2,7,10,14,17,20-hexaazatricosan-22-ylcarbamoyl)cyclopentylamino)-4-methyl-1-oxopentan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-3-ylamino)-1-oxohexan-2-ylamino)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylcarbamoyl)cyclopentylcarbamoyl)-21-(4-aminobutyl)-12,18-bis(3-guanidinopropyl)-6-(4-hydroxybenzyl)-9-((R)-1-hydroxyethyl)-15-isobutyl-1,4,7,10,13,16,19,22,27-nonaoxo-5,8,11,14,17,20,23-heptaazaheptacosan-3-ylcarbamoyl)-6-((R)-1-hydroxyethyl)-12-isopropyl-15-methyl-5,8,11,14,17-pentaoxo-4,7,10,13,16-pentaazaicosane-1,20-dioic acid
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| Structure |
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| Formula |
C171H270N50O47
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| Molecular Weight |
3778.344
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]1CCC[C@@H]1NC(=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](CCCNC(=N)N)NC(=O)[C@@H](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](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
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| InChI |
InChI=1S/C171H270N50O47/c1-15-87(8)136(165(264)204-109(37-20-24-60-173)145(244)195-98(73-130(177)231)74-132(233)196-108(36-19-23-59-172)146(245)201-113(43-30-64-188-170(181)182)150(249)214-125(168(267)268)71-97-49-55-102(229)56-50-97)219-163(262)128(82-223)216-143(242)104-35-28-41-107(104)198-154(253)116(66-84(2)3)208-156(255)118(69-95-45-51-100(227)52-46-95)206-144(243)105-79-185-80-126(105)215-151(250)110(38-21-25-61-174)199-140(239)89(10)191-139(238)88(9)192-142(241)103-34-27-40-106(103)197-152(251)115(57-58-129(176)230)203-147(246)111(39-22-26-62-175)200-148(247)112(42-29-63-187-169(179)180)202-155(254)117(67-85(4)5)207-149(248)114(44-31-65-189-171(183)184)205-166(265)137(91(12)224)220-160(259)119(70-96-47-53-101(228)54-48-96)209-158(257)122(75-131(178)232)210-159(258)124(77-134(236)237)213-167(266)138(92(13)225)221-161(260)120(68-94-32-17-16-18-33-94)212-164(263)135(86(6)7)218-141(240)90(11)193-153(252)123(76-133(234)235)211-162(261)127(81-222)217-157(256)121(194-93(14)226)72-99-78-186-83-190-99/h16-18,32-33,45-56,78,83-92,98,103-128,135-138,185,222-225,227-229H,15,19-31,34-44,57-77,79-82,172-175H2,1-14H3,(H2,176,230)(H2,177,231)(H2,178,232)(H,186,190)(H,191,238)(H,192,241)(H,193,252)(H,194,226)(H,195,244)(H,196,233)(H,197,251)(H,198,253)(H,199,239)(H,200,247)(H,201,245)(H,202,254)(H,203,246)(H,204,264)(H,205,265)(H,206,243)(H,207,248)(H,208,255)(H,209,257)(H,210,258)(H,211,261)(H,212,263)(H,213,266)(H,214,249)(H,215,250)(H,216,242)(H,217,256)(H,218,240)(H,219,262)(H,220,259)(H,221,260)(H,234,235)(H,236,237)(H,267,268)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t87-,88-,89-,90-,91+,92+,98?,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-,128-,135-,136-,137-,138-/m0/s1
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| InChIKey |
WIWSXXMRBOHJHR-WOARLTOYSA-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