General Information of the Compound
Compound ID |
CP0966247
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Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-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]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(21R,24S,27S,30S,33S,36S,39S,42R)-42-[[(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]-24-(4-aminobutyl)-33,36,39-tris(2-carboxyethyl)-10-[6-(hexadecanoylamino)hexylcarbamoyl]-27,30-dimethyl-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-21-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
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Structure |
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Formula |
C284H420N62O85S2
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Molecular Weight |
6126.967
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Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)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](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
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InChI |
InChI=1S/C284H420N62O85S2/c1-20-23-24-25-26-27-28-29-30-31-32-33-42-77-215(357)292-107-54-34-35-55-109-295-244(388)181-71-50-56-108-293-216(358)102-116-345-224(366)137-212(281(345)425)432-151-206(332-257(401)195(129-168-80-86-174(354)87-81-168)321-254(398)189(95-101-231(378)379)317-275(419)239(164(17)352)339-271(415)234(156(8)9)335-265(409)202(136-233(382)383)325-260(404)200(134-214(289)356)327-276(420)238(163(16)351)338-264(408)197(130-169-82-88-175(355)89-83-169)326-274(418)237(162(15)350)334-221(363)145-300-246(390)184(90-96-226(368)369)333-283(427)284(18,19)340-243(387)178(288)133-172-141-291-153-303-172)267(411)314-187(93-99-229(374)375)253(397)313-186(92-98-228(372)373)252(396)312-185(91-97-227(370)371)250(394)306-159(12)241(385)305-160(13)242(386)311-183(70-48-52-105-286)251(395)331-207(152-433-213-138-225(367)346(282(213)426)117-103-217(359)307-181)268(412)322-196(127-166-63-40-37-41-64-166)263(407)337-236(158(11)22-3)273(417)316-188(94-100-230(376)377)255(399)323-199(132-171-140-298-180-68-46-44-66-177(171)180)259(403)320-193(125-155(6)7)262(406)336-235(157(10)21-2)272(416)315-182(69-47-51-104-285)245(389)299-143-219(361)308-190(72-49-53-106-287)278(422)341-112-57-73-208(341)269(413)330-205(148-349)266(410)328-204(147-348)249(393)302-142-218(360)304-161(14)277(421)343-114-59-75-210(343)280(424)344-115-60-76-211(344)279(423)342-113-58-74-209(342)270(414)329-203(146-347)248(392)296-111-119-429-120-122-430-149-222(364)294-110-118-428-121-123-431-150-223(365)310-194(128-167-78-84-173(353)85-79-167)247(391)301-144-220(362)309-198(131-170-139-297-179-67-45-43-65-176(170)179)258(402)319-192(124-154(4)5)256(400)324-201(135-232(380)381)261(405)318-191(240(290)384)126-165-61-38-36-39-62-165/h36-41,43-46,61-68,78-89,139-141,153-164,178,181-213,234-239,297-298,347-355H,20-35,42,47-60,69-77,90-138,142-152,285-288H2,1-19H3,(H2,289,356)(H2,290,384)(H,291,303)(H,292,357)(H,293,358)(H,294,364)(H,295,388)(H,296,392)(H,299,389)(H,300,390)(H,301,391)(H,302,393)(H,304,360)(H,305,385)(H,306,394)(H,307,359)(H,308,361)(H,309,362)(H,310,365)(H,311,386)(H,312,396)(H,313,397)(H,314,411)(H,315,416)(H,316,417)(H,317,419)(H,318,405)(H,319,402)(H,320,403)(H,321,398)(H,322,412)(H,323,399)(H,324,400)(H,325,404)(H,326,418)(H,327,420)(H,328,410)(H,329,414)(H,330,413)(H,331,395)(H,332,401)(H,333,427)(H,334,363)(H,335,409)(H,336,406)(H,337,407)(H,338,408)(H,339,415)(H,340,387)(H,368,369)(H,370,371)(H,372,373)(H,374,375)(H,376,377)(H,378,379)(H,380,381)(H,382,383)/t157-,158-,159-,160-,161-,162+,163+,164+,178-,181?,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212?,213?,234-,235-,236-,237-,238-,239-/m0/s1
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InChIKey |
GDCHENRIACOJGE-SPBKKYETSA-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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PubChem ID |
Map of Molecular Bioactivity Related to the Compound
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