General Information of the Compound
Compound ID
CP0569207
Compound Name
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C250H378N54O78S
Molecular Weight
5420.141
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](CCCNC(N)=N)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](C)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(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)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
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InChI
InChI=1S/C250H378N54O78S/c1-21-24-66-168(222(343)267-130-197(316)278-183(119-158-125-264-165-68-51-49-64-162(158)165)232(353)286-175(67-25-22-2)247(368)304(20)191(124-209(334)335)248(369)303(19)190(215(254)336)118-154-62-45-40-46-63-154)282-230(351)179(116-155-75-77-157(78-76-155)139-383(372,373)374)291-234(355)185(122-207(330)331)279-202(321)138-382-111-107-377-102-98-261-201(320)137-381-110-106-378-103-99-262-221(342)167(72-57-95-263-250(255)256)275-195(314)128-266-223(344)169(70-53-55-93-251)285-242(363)210(143(8)9)299-235(356)178(113-142(6)7)289-233(354)184(120-159-126-265-166-69-52-50-65-163(159)166)287-219(340)149(16)274-244(365)212(145(12)23-3)301-236(357)181(114-152-58-41-38-42-59-152)290-228(349)174(87-92-206(328)329)284-227(348)170(71-54-56-94-258-199(318)135-379-108-105-376-101-97-260-200(319)136-380-109-104-375-100-96-259-193(312)89-84-176(249(370)371)277-194(313)73-47-36-34-32-30-28-26-27-29-31-33-35-37-48-74-203(322)323)280-217(338)147(14)271-216(337)146(13)273-226(347)173(83-88-192(253)311)276-196(315)129-268-225(346)172(86-91-205(326)327)283-229(350)177(112-141(4)5)288-231(352)180(117-156-79-81-161(310)82-80-156)292-239(360)187(132-305)295-241(362)189(134-307)296-243(364)211(144(10)11)300-238(359)186(123-208(332)333)293-240(361)188(133-306)297-246(367)214(151(18)309)302-237(358)182(115-153-60-43-39-44-61-153)294-245(366)213(150(17)308)298-198(317)131-269-224(345)171(85-90-204(324)325)281-218(339)148(15)272-220(341)164(252)121-160-127-257-140-270-160/h38-46,49-52,58-65,68-69,75-82,125-127,140-151,164,167-191,210-214,264-265,305-310H,21-37,47-48,53-57,66-67,70-74,83-124,128-139,251-252H2,1-20H3,(H2,253,311)(H2,254,336)(H,257,270)(H,258,318)(H,259,312)(H,260,319)(H,261,320)(H,262,342)(H,266,344)(H,267,343)(H,268,346)(H,269,345)(H,271,337)(H,272,341)(H,273,347)(H,274,365)(H,275,314)(H,276,315)(H,277,313)(H,278,316)(H,279,321)(H,280,338)(H,281,339)(H,282,351)(H,283,350)(H,284,348)(H,285,363)(H,286,353)(H,287,340)(H,288,352)(H,289,354)(H,290,349)(H,291,355)(H,292,360)(H,293,361)(H,294,366)(H,295,362)(H,296,364)(H,297,367)(H,298,317)(H,299,356)(H,300,359)(H,301,357)(H,302,358)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,370,371)(H4,255,256,263)(H,372,373,374)/t145-,146-,147-,148-,149-,150+,151+,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+,210-,211-,212-,213-,214-/m0/s1
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InChIKey
HUKZWONRCAQCTA-PYISVRNKSA-N
Physicochemical Property
logP
-11.44773
Rotatable Bonds
197
Heavy Atom Count
383
Polar Areas
2042.09
Hydrogen Bond Donor Count
66
Hydrogen Bond Acceptor Count
73
Complexity
383

"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: 168276807
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 = 1.25 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 = 0.11 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.15 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS