General Information of the Compound
| Compound ID |
CP0966859
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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-17-(4-hydroxybenzyl)-8-isobutyl-1,4,7,10,13,16,19,28,37-nonaoxo-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 |
C242H351N55O77S2
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| Molecular Weight |
5326.912
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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(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/C242H351N55O77S2/c1-21-126(11)196(290-224(353)164(97-135-43-27-24-28-44-135)275-228(357)175(120-376)284-211(340)150(49-33-35-79-243)264-203(332)129(14)259-202(331)128(13)260-210(339)152(68-74-188(316)317)265-212(341)153(69-75-189(318)319)266-213(342)154(70-76-190(320)321)267-216(345)159(93-122(3)4)271-218(347)163(99-137-57-63-143(305)64-58-137)274-214(343)156(72-78-192(324)325)269-235(364)200(133(18)303)292-231(360)195(125(9)10)288-226(355)170(106-194(328)329)278-221(350)168(104-180(246)307)280-236(365)199(132(17)302)291-225(354)165(100-138-59-65-144(306)66-60-138)279-234(363)198(131(16)301)287-184(311)113-253-205(334)151(67-73-187(314)315)286-241(370)242(19,20)293-204(333)147(245)103-141-109-248-121-257-141)232(361)268-155(71-77-191(322)323)215(344)276-167(102-140-108-252-149-48-32-30-46-146(140)149)220(349)273-161(95-124(7)8)223(352)289-197(127(12)22-2)233(362)285-174(119-375)209(338)256-111-182(309)261-157(50-34-36-80-244)238(367)294-83-37-51-176(294)229(358)283-173(116-300)227(356)281-172(115-299)208(337)255-110-181(308)258-130(15)237(366)296-85-39-53-178(296)240(369)297-86-40-54-179(297)239(368)295-84-38-52-177(295)230(359)282-171(114-298)207(336)250-82-88-372-89-91-373-117-185(312)249-81-87-371-90-92-374-118-186(313)263-162(98-136-55-61-142(304)62-56-136)206(335)254-112-183(310)262-166(101-139-107-251-148-47-31-29-45-145(139)148)219(348)272-160(94-123(5)6)217(346)277-169(105-193(326)327)222(351)270-158(201(247)330)96-134-41-25-23-26-42-134/h23-32,41-48,55-66,107-109,121-133,147,150-179,195-200,251-252,298-306,375-376H,21-22,33-40,49-54,67-106,110-120,243-245H2,1-20H3,(H2,246,307)(H2,247,330)(H,248,257)(H,249,312)(H,250,336)(H,253,334)(H,254,335)(H,255,337)(H,256,338)(H,258,308)(H,259,331)(H,260,339)(H,261,309)(H,262,310)(H,263,313)(H,264,332)(H,265,341)(H,266,342)(H,267,345)(H,268,361)(H,269,364)(H,270,351)(H,271,347)(H,272,348)(H,273,349)(H,274,343)(H,275,357)(H,276,344)(H,277,346)(H,278,350)(H,279,363)(H,280,365)(H,281,356)(H,282,359)(H,283,358)(H,284,340)(H,285,362)(H,286,370)(H,287,311)(H,288,355)(H,289,352)(H,290,353)(H,291,354)(H,292,360)(H,293,333)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)/t126-,127-,128-,129-,130-,131+,132+,133+,147-,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-,179-,195-,196-,197-,198-,199-,200-/m0/s1
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| InChIKey |
HSGPONOPFMCYNS-ZWYWDEOFSA-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