General Information of the Compound
| Compound ID |
CP0899191
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| Compound Name |
(4S,7S,10S,13R,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11R,17S)-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((2S,5S,8S,11S,17S,38S)-11-((1H-indol-3-yl)methyl)-1-amino-2-benzyl-5-(carboxymethyl)-39-hydroxy-8-(2-(methylthio)ethyl)-1,4,7,10,13,16,19,28,37-nonaoxo-17-(4-(sulfooxy)benzyl)-21,24,30,33-tetraoxa-3,6,9,12,15,18,27,36-octaazanonatriacontan-38-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)-21-amino-8-sec-butyl-1-(1H-indol-3-yl)-5-isobutyl-11-(mercaptomethyl)-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-4-yl)propanamido)-2-methylpropanamido)-16-(4-aminobutyl)-10-benzyl-7-sec-butyl-25,28,31,40-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-13-(mercaptomethyl)-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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| Structure |
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| Formula |
C241H349N55O80S4
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| Molecular Weight |
5425.016
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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](CS)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)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CS)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(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C241H349N55O80S4/c1-20-125(9)195(289-223(351)163(97-134-42-26-23-27-43-134)274-227(355)174(120-378)283-210(338)149(48-32-34-79-242)263-202(330)128(12)258-201(329)127(11)259-209(337)151(67-73-187(314)315)264-211(339)152(68-74-188(316)317)265-212(340)153(69-75-189(318)319)266-216(344)159(94-122(3)4)271-217(345)162(99-135-54-60-141(303)61-55-135)273-213(341)155(71-77-191(322)323)269-234(362)199(132(16)302)291-230(358)194(124(7)8)287-225(353)169(106-193(326)327)277-220(348)167(104-179(245)305)279-235(363)198(131(15)301)290-224(352)164(100-136-56-62-142(304)63-57-136)278-233(361)197(130(14)300)286-183(309)113-252-204(332)150(66-72-186(312)313)285-240(368)241(17,18)292-203(331)146(244)103-140-109-247-121-256-140)231(359)268-154(70-76-190(320)321)214(342)275-166(102-139-108-251-148-47-31-29-45-145(139)148)219(347)272-160(95-123(5)6)222(350)288-196(126(10)21-2)232(360)284-173(119-377)208(336)255-111-181(307)260-157(49-33-35-80-243)237(365)293-83-36-50-175(293)228(356)282-172(116-299)226(354)280-171(115-298)207(335)254-110-180(306)257-129(13)236(364)295-85-38-52-177(295)239(367)296-86-39-53-178(296)238(366)294-84-37-51-176(294)229(357)281-170(114-297)206(334)249-82-88-373-89-91-374-117-184(310)248-81-87-372-90-92-375-118-185(311)262-161(98-137-58-64-143(65-59-137)376-380(369,370)371)205(333)253-112-182(308)261-165(101-138-107-250-147-46-30-28-44-144(138)147)218(346)267-156(78-93-379-19)215(343)276-168(105-192(324)325)221(349)270-158(200(246)328)96-133-40-24-22-25-41-133/h22-31,40-47,54-65,107-109,121-132,146,149-178,194-199,250-251,297-304,377-378H,20-21,32-39,48-53,66-106,110-120,242-244H2,1-19H3,(H2,245,305)(H2,246,328)(H,247,256)(H,248,310)(H,249,334)(H,252,332)(H,253,333)(H,254,335)(H,255,336)(H,257,306)(H,258,329)(H,259,337)(H,260,307)(H,261,308)(H,262,311)(H,263,330)(H,264,339)(H,265,340)(H,266,344)(H,267,346)(H,268,359)(H,269,362)(H,270,349)(H,271,345)(H,272,347)(H,273,341)(H,274,355)(H,275,342)(H,276,343)(H,277,348)(H,278,361)(H,279,363)(H,280,354)(H,281,357)(H,282,356)(H,283,338)(H,284,360)(H,285,368)(H,286,309)(H,287,353)(H,288,350)(H,289,351)(H,290,352)(H,291,358)(H,292,331)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,369,370,371)/t125-,126-,127-,128-,129-,130+,131+,132+,146-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,194-,195-,196-,197-,198-,199-/m0/s1
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| InChIKey |
QHDHTDWKOVOUMA-GWNHAKGYSA-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