General Information of the Compound
| Compound ID |
CP0853314
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,57S,60S,63S,66S,69R,75S,78S,81S,84S,87S,93S)-27-((1H-indol-3-yl)methyl)-30-(2-amino-2-oxoethyl)-93-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-18-(3-amino-3-oxopropyl)-12-(4-aminobutyl)-36,84-dibenzyl-9,21,33,63-tetra-sec-butyl-72-butyl-3-carbamoyl-75-(2-carboxyethyl)-39,57,78-tris(carboxymethyl)-69-(3-chlorobenzyl)-42-(3-guanidinopropyl)-6,15,66-tris((R)-1-hydroxyethyl)-81,87-bis(hydroxymethyl)-24,51,60-triisobutyl-45,48-dimethyl-54-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-triacontaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaazapentanonacontane-1,95-dioic acid
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| Structure |
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| Formula |
C179H262ClN43O52
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| Molecular Weight |
3883.767
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| Canonical SMILES |
CCCCC(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)NC(Cc1ccc2ccccc2c1)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](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@H](C)O)[C@@H](C)CC)[C@H](C)O)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)O
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| InChI |
InChI=1S/C179H262ClN43O52/c1-21-26-50-110(199-155(252)114(57-59-135(233)234)200-164(261)126(76-138(239)240)213-171(268)130(84-225)216-161(258)119(67-98-41-29-27-30-42-98)209-170(267)129(83-224)197-134(232)82-192-152(249)125(75-137(237)238)196-133(231)81-191-151(248)108(182)72-106-80-188-85-193-106)153(250)206-122(69-100-45-39-48-105(180)66-100)169(266)222-147(97(20)228)178(275)220-143(91(14)24-4)174(271)214-117(63-87(8)9)159(256)212-128(78-140(243)244)166(263)208-121(70-101-54-55-102-46-33-34-47-103(102)65-101)160(257)204-116(62-86(6)7)158(255)195-93(16)149(246)194-94(17)150(247)198-112(53-40-61-189-179(186)187)154(251)211-127(77-139(241)242)165(262)207-120(68-99-43-31-28-32-44-99)168(265)219-142(90(13)23-3)173(270)215-124(73-132(184)230)163(260)210-123(71-104-79-190-109-51-36-35-49-107(104)109)162(259)205-118(64-88(10)11)167(264)218-141(89(12)22-2)172(269)202-113(56-58-131(183)229)157(254)221-145(95(18)226)176(273)201-111(52-37-38-60-181)156(253)217-144(92(15)25-5)175(272)223-146(96(19)227)177(274)203-115(148(185)245)74-136(235)236/h27-36,39,41-49,51,54-55,65-66,79-80,85-97,108,110-130,141-147,190,224-228H,21-26,37-38,40,50,52-53,56-64,67-78,81-84,181-182H2,1-20H3,(H2,183,229)(H2,184,230)(H2,185,245)(H,188,193)(H,191,248)(H,192,249)(H,194,246)(H,195,255)(H,196,231)(H,197,232)(H,198,247)(H,199,252)(H,200,261)(H,201,273)(H,202,269)(H,203,274)(H,204,257)(H,205,259)(H,206,250)(H,207,262)(H,208,263)(H,209,267)(H,210,260)(H,211,251)(H,212,256)(H,213,268)(H,214,271)(H,215,270)(H,216,258)(H,217,253)(H,218,264)(H,219,265)(H,220,275)(H,221,254)(H,222,266)(H,223,272)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H4,186,187,189)/t89-,90+,91-,92-,93-,94-,95-,96-,97-,108-,110?,111+,112-,113+,114+,115-,116-,117+,118+,119+,120-,121?,122-,123+,124-,125+,126+,127-,128+,129+,130+,141+,142-,143+,144+,145+,146+,147+/m0/s1
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| InChIKey |
KBZMQHORPGFJHW-HIRXBDEISA-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: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor