General Information of the Compound
| Compound ID |
CP0871014
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(4-aminobutyl)-8-sec-butyl-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-16-(4-aminobutyl)-10-benzyl-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Formula |
C192H287N47O64
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| Molecular Weight |
4277.673
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)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@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C192H287N47O64/c1-17-96(9)153(184(295)216-114(38-24-27-67-193)162(273)202-87-142(251)210-123(40-26-29-69-195)190(301)236-70-30-41-135(236)182(293)229-134(91-242)180(291)228-133(90-241)164(275)204-85-140(249)206-100(13)189(300)238-72-32-43-137(238)192(303)239-73-33-44-138(239)191(302)237-71-31-42-136(237)181(292)227-132(89-240)158(198)269)232-176(287)125(75-94(5)6)220-174(285)129(79-107-83-200-113-37-23-22-36-111(107)113)223-171(282)121(58-65-149(263)264)217-185(296)154(97(10)18-2)233-177(288)127(76-104-34-20-19-21-35-104)222-169(280)120(57-64-148(261)262)213-166(277)115(39-25-28-68-194)211-160(271)99(12)207-159(270)98(11)208-165(276)117(54-61-145(255)256)212-167(278)118(55-62-146(257)258)214-168(279)119(56-63-147(259)260)215-172(283)124(74-93(3)4)219-173(284)126(77-105-45-49-109(246)50-46-105)221-170(281)122(59-66-150(265)266)218-187(298)157(103(16)245)235-183(294)152(95(7)8)231-179(290)131(82-151(267)268)224-175(286)130(81-139(197)248)226-188(299)156(102(15)244)234-178(289)128(78-106-47-51-110(247)52-48-106)225-186(297)155(101(14)243)230-143(252)88-203-163(274)116(53-60-144(253)254)209-141(250)86-201-161(272)112(196)80-108-84-199-92-205-108/h19-23,34-37,45-52,83-84,92-103,112,114-138,152-157,200,240-247H,17-18,24-33,38-44,53-82,85-91,193-196H2,1-16H3,(H2,197,248)(H2,198,269)(H,199,205)(H,201,272)(H,202,273)(H,203,274)(H,204,275)(H,206,249)(H,207,270)(H,208,276)(H,209,250)(H,210,251)(H,211,271)(H,212,278)(H,213,277)(H,214,279)(H,215,283)(H,216,295)(H,217,296)(H,218,298)(H,219,284)(H,220,285)(H,221,281)(H,222,280)(H,223,282)(H,224,286)(H,225,297)(H,226,299)(H,227,292)(H,228,291)(H,229,293)(H,230,252)(H,231,290)(H,232,287)(H,233,288)(H,234,289)(H,235,294)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)/t96-,97-,98-,99-,100-,101+,102+,103+,112-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,152-,153-,154-,155-,156-,157-/m0/s1
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| InChIKey |
IXOPOHMKXQKGHD-JGEDPTSESA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor