General Information of the Compound
| Compound ID |
CP0915841
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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-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-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 |
C241H350N56O80S4
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| Molecular Weight |
5440.031
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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(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/C241H350N56O80S4/c1-18-125(7)195(231(360)269-149(48-30-33-80-242)204(333)253-112-181(308)261-158(50-32-35-82-244)237(366)294-85-36-51-175(294)228(357)283-172(117-300)225(354)281-171(116-299)208(337)256-111-180(307)258-129(11)236(365)296-87-38-53-177(296)239(368)297-88-39-54-178(297)238(367)295-86-37-52-176(295)229(358)282-170(115-298)207(336)250-84-90-374-91-93-375-118-184(311)249-83-89-373-92-94-376-119-185(312)263-161(99-137-59-65-143(66-60-137)377-381(370,371)372)206(335)255-113-182(309)262-165(102-138-108-251-147-46-28-26-44-144(138)147)217(346)268-157(79-95-380-17)215(344)277-168(106-192(325)326)220(349)272-159(200(247)329)97-133-40-22-20-23-41-133)289-221(350)160(96-123(3)4)273-218(347)166(103-139-109-252-148-47-29-27-45-145(139)148)276-214(343)155(71-77-190(321)322)270-232(361)196(126(8)19-2)290-222(351)163(98-134-42-24-21-25-43-134)275-227(356)174(121-379)284-210(339)150(49-31-34-81-243)264-202(331)128(10)259-201(330)127(9)260-209(338)152(68-74-187(315)316)265-211(340)153(69-75-188(317)318)266-212(341)154(70-76-189(319)320)267-226(355)173(120-378)285-216(345)162(100-135-55-61-141(304)62-56-135)274-213(342)156(72-78-191(323)324)271-234(363)199(132(14)303)292-230(359)194(124(5)6)288-224(353)169(107-193(327)328)278-219(348)167(105-179(246)306)280-235(364)198(131(13)302)291-223(352)164(101-136-57-63-142(305)64-58-136)279-233(362)197(130(12)301)287-183(310)114-254-205(334)151(67-73-186(313)314)286-240(369)241(15,16)293-203(332)146(245)104-140-110-248-122-257-140/h20-29,40-47,55-66,108-110,122-132,146,149-178,194-199,251-252,298-305,378-379H,18-19,30-39,48-54,67-107,111-121,242-245H2,1-17H3,(H2,246,306)(H2,247,329)(H,248,257)(H,249,311)(H,250,336)(H,253,333)(H,254,334)(H,255,335)(H,256,337)(H,258,307)(H,259,330)(H,260,338)(H,261,308)(H,262,309)(H,263,312)(H,264,331)(H,265,340)(H,266,341)(H,267,355)(H,268,346)(H,269,360)(H,270,361)(H,271,363)(H,272,349)(H,273,347)(H,274,342)(H,275,356)(H,276,343)(H,277,344)(H,278,348)(H,279,362)(H,280,364)(H,281,354)(H,282,358)(H,283,357)(H,284,339)(H,285,345)(H,286,369)(H,287,310)(H,288,353)(H,289,350)(H,290,351)(H,291,352)(H,292,359)(H,293,332)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,370,371,372)/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 |
JEJNUQKMQGRUFC-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