General Information of the Compound
Compound ID
CP0577549
Compound Name
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-(sulfomethyl)phenyl]propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-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-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-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-5-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-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
    Show/Hide
Structure
Formula
C256H390N52O85S
Molecular Weight
5588.282
Canonical SMILES
CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[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](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)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](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)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
    Show/Hide
InChI
InChI=1S/C256H390N52O85S/c1-23-27-65-168(225(351)271-134-196(318)278-185(123-158-130-268-165-67-51-49-63-162(158)165)237(363)289-178(66-28-24-2)252(378)308(22)191(129-212(344)345)253(379)307(21)190(220(261)346)122-154-61-45-42-46-62-154)281-236(362)182(120-155-74-76-157(77-75-155)140-394(383,384)385)292-240(366)188(127-210(340)341)279-201(323)139-393-116-112-388-107-103-266-200(322)138-392-115-111-389-108-104-267-224(350)167(69-53-56-98-257)276-195(317)133-270-226(352)169(70-54-57-99-258)286-246(372)214(145(11)25-3)301-241(367)181(118-143(7)8)290-238(364)186(124-159-131-269-166-68-52-50-64-163(159)166)293-233(359)176(88-96-208(336)337)287-247(373)215(146(12)26-4)302-242(368)183(119-153-59-43-41-44-60-153)291-232(358)175(87-95-207(334)335)283-229(355)170(71-55-58-100-263-198(320)136-390-113-110-387-106-102-265-199(321)137-391-114-109-386-105-101-264-193(315)90-82-179(254(380)381)277-194(316)72-47-39-37-35-33-31-29-30-32-34-36-38-40-48-73-202(324)325)280-222(348)148(14)274-221(347)147(13)275-228(354)172(84-92-204(328)329)282-230(356)173(85-93-205(330)331)284-231(357)174(86-94-206(332)333)285-235(361)180(117-142(5)6)295-250(376)217(150(16)310)303-234(360)177(89-97-209(338)339)288-249(375)219(152(18)312)305-245(371)213(144(9)10)300-244(370)189(128-211(342)343)294-239(365)187(126-192(260)314)297-251(377)218(151(17)311)304-243(369)184(121-156-78-80-161(313)81-79-156)296-248(374)216(149(15)309)299-197(319)135-272-227(353)171(83-91-203(326)327)298-255(382)256(19,20)306-223(349)164(259)125-160-132-262-141-273-160/h41-46,49-52,59-64,67-68,74-81,130-132,141-152,164,167-191,213-219,268-269,309-313H,23-40,47-48,53-58,65-66,69-73,82-129,133-140,257-259H2,1-22H3,(H2,260,314)(H2,261,346)(H,262,273)(H,263,320)(H,264,315)(H,265,321)(H,266,322)(H,267,350)(H,270,352)(H,271,351)(H,272,353)(H,274,347)(H,275,354)(H,276,317)(H,277,316)(H,278,318)(H,279,323)(H,280,348)(H,281,362)(H,282,356)(H,283,355)(H,284,357)(H,285,361)(H,286,372)(H,287,373)(H,288,375)(H,289,363)(H,290,364)(H,291,358)(H,292,366)(H,293,359)(H,294,365)(H,295,376)(H,296,374)(H,297,377)(H,298,382)(H,299,319)(H,300,370)(H,301,367)(H,302,368)(H,303,360)(H,304,369)(H,305,371)(H,306,349)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,380,381)(H,383,384,385)/t145-,146-,147-,148-,149+,150+,151+,152+,164-,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+,213-,214-,215-,216-,217-,218-,219-/m0/s1
    Show/Hide
InChIKey
ZHPWSEYCGYZOHT-VPZKMCAASA-N
Physicochemical Property
logP
-9.842
Rotatable Bonds
206
Heavy Atom Count
394
Polar Areas
2135.18
Hydrogen Bond Donor Count
67
Hydrogen Bond Acceptor Count
76
Complexity
394

"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
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 168277247
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 = 0.83 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 > 100 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
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.057 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.074 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS