General Information of the Compound
| Compound ID |
CP0915840
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| Compound Name |
18-[[4-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-42-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-[[2-[[(2S)-6-amino-1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-30-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-10-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C263H388N54O81S2
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| Molecular Weight |
5666.428
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](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](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)NC1=O)C3=O)C2=O
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| InChI |
InChI=1S/C263H388N54O81S2/c1-20-148(11)221-254(383)293-178(86-93-216(347)348)240(369)301-190(125-161-133-277-170-63-47-45-61-167(161)170)245(374)298-184(118-146(7)8)248(377)311-222(149(12)21-2)255(384)307-194(234(363)280-135-203(329)285-172(64-48-51-97-264)231(360)275-104-109-395-111-114-397-139-207(333)273-103-108-394-112-115-398-140-208(334)288-185(121-157-69-75-163(321)76-70-157)233(362)279-136-204(330)287-189(124-160-132-276-169-62-46-44-60-166(160)169)244(373)297-183(117-145(5)6)242(371)302-192(128-218(351)352)247(376)295-181(226(268)355)119-155-56-38-36-39-57-155)141-399-196-130-210(336)317(260(196)389)106-96-202(328)284-171(230(359)274-101-54-35-34-53-99-271-206(332)138-396-113-110-393-107-102-272-199(325)88-81-180(261(390)391)286-201(327)67-42-32-30-28-26-24-22-23-25-27-29-31-33-43-68-211(337)338)66-50-55-100-270-200(326)95-105-316-209(335)131-197(259(316)388)400-142-195(252(381)300-187(249(378)312-221)120-156-58-40-37-41-59-156)306-236(365)173(65-49-52-98-265)289-228(357)151(14)282-227(356)150(13)283-235(364)175(83-90-213(341)342)290-237(366)176(84-91-214(343)344)291-238(367)177(85-92-215(345)346)292-241(370)182(116-144(3)4)296-243(372)186(122-158-71-77-164(322)78-72-158)299-239(368)179(87-94-217(349)350)294-257(386)225(154(17)320)314-253(382)220(147(9)10)310-251(380)193(129-219(353)354)303-246(375)191(127-198(267)324)305-258(387)224(153(16)319)313-250(379)188(123-159-73-79-165(323)80-74-159)304-256(385)223(152(15)318)309-205(331)137-278-232(361)174(82-89-212(339)340)308-262(392)263(18,19)315-229(358)168(266)126-162-134-269-143-281-162/h36-41,44-47,56-63,69-80,132-134,143-154,168,171-197,220-225,276-277,318-323H,20-35,42-43,48-55,64-68,81-131,135-142,264-266H2,1-19H3,(H2,267,324)(H2,268,355)(H,269,281)(H,270,326)(H,271,332)(H,272,325)(H,273,333)(H,274,359)(H,275,360)(H,278,361)(H,279,362)(H,280,363)(H,282,356)(H,283,364)(H,284,328)(H,285,329)(H,286,327)(H,287,330)(H,288,334)(H,289,357)(H,290,366)(H,291,367)(H,292,370)(H,293,383)(H,294,386)(H,295,376)(H,296,372)(H,297,373)(H,298,374)(H,299,368)(H,300,381)(H,301,369)(H,302,371)(H,303,375)(H,304,385)(H,305,387)(H,306,365)(H,307,384)(H,308,392)(H,309,331)(H,310,380)(H,311,377)(H,312,378)(H,313,379)(H,314,382)(H,315,358)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,390,391)/t148-,149-,150-,151-,152+,153+,154+,168-,171?,172-,173-,174-,175-,176-,177-,178-,179-,180?,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196?,197?,220-,221-,222-,223-,224-,225-/m0/s1
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| InChIKey |
XNGYNMVKALXZNW-ZFYVTTCASA-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