General Information of the Compound
Compound ID
CP0941334
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]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]carbamoyl]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-6-[6-(hexadecanoylamino)hexylcarbamoyl]-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]nonatetracontan-42-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(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]-5-oxopentanoic acid
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Structure
Formula
C262H415N63O75S2
Molecular Weight
5711.702
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@@H](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)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccccc3)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](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)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
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InChI
InChI=1S/C262H415N63O75S2/c1-20-23-24-25-26-27-28-29-30-31-32-33-39-81-197(335)275-112-59-34-35-60-114-277-222(361)164-76-50-61-113-276-198(336)102-118-324-203(341)129-194(259(324)398)401-139-189(225(364)281-134-201(339)287-177(77-49-58-111-270)257(396)321-115-62-78-191(321)248(387)310-188(138-328)246(385)308-186(136-326)224(363)280-133-200(338)283-149(14)256(395)323-117-64-80-193(323)258(397)322-116-63-79-192(322)249(388)309-187(137-327)245(384)294-170(75-48-57-110-269)231(370)293-169(74-47-56-109-268)230(369)292-168(73-46-55-108-267)229(368)291-167(72-45-54-107-266)228(367)290-166(71-44-53-106-265)227(366)288-163(218(273)357)69-42-51-104-263)312-252(391)214(146(11)22-3)316-241(380)179(121-143(6)7)301-239(378)183(125-156-131-278-162-68-41-40-67-160(156)162)304-236(375)175(94-100-209(351)352)298-251(390)213(145(10)21-2)317-242(381)181(122-153-65-37-36-38-66-153)303-247(386)190(140-402-195-130-204(342)325(260(195)399)119-103-199(337)286-164)311-232(371)165(70-43-52-105-264)289-220(359)148(13)284-219(358)147(12)285-226(365)172(91-97-206(345)346)295-233(372)173(92-98-207(347)348)296-234(373)174(93-99-208(349)350)297-237(376)178(120-142(4)5)300-238(377)180(123-154-82-86-158(332)87-83-154)302-235(374)176(95-101-210(353)354)299-254(393)217(152(17)331)319-250(389)212(144(8)9)315-244(383)185(128-211(355)356)305-240(379)184(127-196(272)334)307-255(394)216(151(16)330)318-243(382)182(124-155-84-88-159(333)89-85-155)306-253(392)215(150(15)329)314-202(340)135-279-223(362)171(90-96-205(343)344)313-261(400)262(18,19)320-221(360)161(271)126-157-132-274-141-282-157/h36-38,40-41,65-68,82-89,131-132,141-152,161,163-195,212-217,278,326-333H,20-35,39,42-64,69-81,90-130,133-140,263-271H2,1-19H3,(H2,272,334)(H2,273,357)(H,274,282)(H,275,335)(H,276,336)(H,277,361)(H,279,362)(H,280,363)(H,281,364)(H,283,338)(H,284,358)(H,285,365)(H,286,337)(H,287,339)(H,288,366)(H,289,359)(H,290,367)(H,291,368)(H,292,369)(H,293,370)(H,294,384)(H,295,372)(H,296,373)(H,297,376)(H,298,390)(H,299,393)(H,300,377)(H,301,378)(H,302,374)(H,303,386)(H,304,375)(H,305,379)(H,306,392)(H,307,394)(H,308,385)(H,309,388)(H,310,387)(H,311,371)(H,312,391)(H,313,400)(H,314,340)(H,315,383)(H,316,380)(H,317,381)(H,318,382)(H,319,389)(H,320,360)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)/t145-,146-,147-,148-,149-,150+,151+,152+,161-,163-,164?,165-,166-,167-,168-,169-,170-,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?,212-,213-,214-,215-,216-,217-/m0/s1
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InChIKey
ANMZEZKJQSQISY-SIQFBCDDSA-N
Physicochemical Property
logP
-14.5518
Rotatable Bonds
171
Heavy Atom Count
402
Polar Areas
2203.86
Hydrogen Bond Donor Count
72
Hydrogen Bond Acceptor Count
80
Complexity
402

"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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PubChem ID
CID: 162666347
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: 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)  2
1
EC50 = 0.14 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 1.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS