General Information of the Compound
| Compound ID |
CP0899193
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| Compound Name |
(4S,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,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-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-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)-46-isopropyl-13,34-bis(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 |
C242H352N56O77S2
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| Molecular Weight |
5341.927
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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](CS)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](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(=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/C242H352N56O77S2/c1-19-126(9)196(232(362)269-150(49-31-34-80-243)205(335)254-112-182(310)262-158(51-33-36-82-245)238(368)295-85-37-52-176(295)229(359)284-173(117-301)226(356)282-172(116-300)209(339)257-111-181(309)259-130(13)237(367)297-87-39-54-178(297)240(370)298-88-40-55-179(298)239(369)296-86-38-53-177(296)230(360)283-171(115-299)208(338)251-84-90-373-91-93-374-118-185(313)250-83-89-372-92-94-375-119-186(314)264-162(99-136-56-62-142(305)63-57-136)207(337)256-113-183(311)263-166(102-139-108-252-148-47-29-27-45-145(139)148)218(348)273-160(95-123(3)4)216(346)278-169(106-193(327)328)221(351)272-159(201(248)331)97-134-41-23-21-24-42-134)290-222(352)161(96-124(5)6)274-219(349)167(103-140-109-253-149-48-30-28-46-146(140)149)277-215(345)156(72-78-191(323)324)270-233(363)197(127(10)20-2)291-223(353)164(98-135-43-25-22-26-44-135)276-228(358)175(121-377)285-211(341)151(50-32-35-81-244)265-203(333)129(12)260-202(332)128(11)261-210(340)153(69-75-188(317)318)266-212(342)154(70-76-189(319)320)267-213(343)155(71-77-190(321)322)268-227(357)174(120-376)286-217(347)163(100-137-58-64-143(306)65-59-137)275-214(344)157(73-79-192(325)326)271-235(365)200(133(16)304)293-231(361)195(125(7)8)289-225(355)170(107-194(329)330)279-220(350)168(105-180(247)308)281-236(366)199(132(15)303)292-224(354)165(101-138-60-66-144(307)67-61-138)280-234(364)198(131(14)302)288-184(312)114-255-206(336)152(68-74-187(315)316)287-241(371)242(17,18)294-204(334)147(246)104-141-110-249-122-258-141/h21-30,41-48,56-67,108-110,122-133,147,150-179,195-200,252-253,299-307,376-377H,19-20,31-40,49-55,68-107,111-121,243-246H2,1-18H3,(H2,247,308)(H2,248,331)(H,249,258)(H,250,313)(H,251,338)(H,254,335)(H,255,336)(H,256,337)(H,257,339)(H,259,309)(H,260,332)(H,261,340)(H,262,310)(H,263,311)(H,264,314)(H,265,333)(H,266,342)(H,267,343)(H,268,357)(H,269,362)(H,270,363)(H,271,365)(H,272,351)(H,273,348)(H,274,349)(H,275,344)(H,276,358)(H,277,345)(H,278,346)(H,279,350)(H,280,364)(H,281,366)(H,282,356)(H,283,360)(H,284,359)(H,285,341)(H,286,347)(H,287,371)(H,288,312)(H,289,355)(H,290,352)(H,291,353)(H,292,354)(H,293,361)(H,294,334)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)/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 |
ZBESYBJCRRZHKO-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