General Information of the Compound
Compound ID
CP0966247
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
Formula
C284H420N62O85S2
Molecular Weight
6126.967
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
Physicochemical Property
logP
-13.8859
Rotatable Bonds
176
Heavy Atom Count
433
Polar Areas
2262.51
Hydrogen Bond Donor Count
72
Hydrogen Bond Acceptor Count
84
Complexity
433

"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).

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Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 162668747
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00958, Cholecystokinin receptor type A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 > 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 7.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01356, Glucagon-like peptide 1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.022 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS