General Information of the Compound
| Compound ID |
CP0870977
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| Compound Name |
(2S,5S,8S,14S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,86S,89S,92S,95S,98S,101S,104S,110S)-8,44-bis((1H-indol-3-yl)methyl)-2-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-35-(2-amino-2-oxoethyl)-110-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-80-(3-amino-3-oxopropyl)-38,83-bis(4-aminobutyl)-53,101-dibenzyl-50-sec-butyl-47,68,71,74-tetrakis(2-carboxyethyl)-92-(carboxymethyl)-59-(3-guanidinopropyl)-14-(4-hydroxybenzyl)-98,104-bis((R)-1-hydroxyethyl)-86,95-bis(hydroxymethyl)-5,41,56,89-tetraisobutyl-62-isopropyl-65-methyl-77-(2-(methylthio)ethyl)-4,7,10,13,16,25,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97,100,103,106,109-dotriacontaoxo-18,21,27,30-tetraoxa-3,6,9,12,15,24,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105,108-dotriacontaazadodecahectane-1,112-dicarboxylic acid
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| Structure |
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| Formula |
C199H294N48O61S
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| Molecular Weight |
4366.883
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C199H294N48O61S/c1-17-108(12)165(196(302)230-133(58-64-161(268)269)181(287)237-144(87-117-93-213-124-45-30-28-43-121(117)124)188(294)234-136(78-103(2)3)183(289)222-126(47-32-34-67-201)176(282)238-145(89-151(204)254)172(278)210-70-72-306-73-75-307-100-155(258)209-69-71-305-74-76-308-101-156(259)221-140(85-115-49-51-119(252)52-50-115)173(279)216-96-153(256)220-143(86-116-92-212-123-44-29-27-42-120(116)123)187(293)233-138(80-105(6)7)185(291)239-146(90-162(270)271)189(295)231-135(168(205)274)82-112-36-21-18-22-37-112)246-191(297)141(83-113-38-23-19-24-39-113)236-184(290)137(79-104(4)5)232-177(283)127(48-35-68-211-199(206)207)229-195(301)164(107(10)11)245-169(275)109(13)218-174(280)130(55-61-158(262)263)225-179(285)131(56-62-159(264)265)226-180(286)132(57-63-160(266)267)227-182(288)134(65-77-309-16)228-178(284)129(53-59-150(203)253)224-175(281)125(46-31-33-66-200)223-193(299)148(98-248)242-186(292)139(81-106(8)9)235-190(296)147(91-163(272)273)240-194(300)149(99-249)243-198(304)167(111(15)251)247-192(298)142(84-114-40-25-20-26-41-114)241-197(303)166(110(14)250)244-154(257)97-215-171(277)128(54-60-157(260)261)219-152(255)95-214-170(276)122(202)88-118-94-208-102-217-118/h18-30,36-45,49-52,92-94,102-111,122,125-149,164-167,212-213,248-252H,17,31-35,46-48,53-91,95-101,200-202H2,1-16H3,(H2,203,253)(H2,204,254)(H2,205,274)(H,208,217)(H,209,258)(H,210,278)(H,214,276)(H,215,277)(H,216,279)(H,218,280)(H,219,255)(H,220,256)(H,221,259)(H,222,289)(H,223,299)(H,224,281)(H,225,285)(H,226,286)(H,227,288)(H,228,284)(H,229,301)(H,230,302)(H,231,295)(H,232,283)(H,233,293)(H,234,294)(H,235,296)(H,236,290)(H,237,287)(H,238,282)(H,239,291)(H,240,300)(H,241,303)(H,242,292)(H,243,304)(H,244,257)(H,245,275)(H,246,297)(H,247,298)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H4,206,207,211)/t108-,109-,110+,111+,122-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,164-,165-,166-,167-/m0/s1
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| InChIKey |
NNIQIOUWVDDUSE-GGXPHKMXSA-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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| PubChem ID | |||||||||||||||||||
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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor