General Information of the Compound
Compound ID
CP0535105
Compound Name
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-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-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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Structure
Formula
C233H361N69O70S
Molecular Weight
5280.931
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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InChI
InChI=1S/C233H361N69O70S/c1-22-119(16)185(299-217(360)157(90-124-40-25-23-26-41-124)285-208(351)152(85-113(4)5)279-200(343)141(51-38-81-255-233(248)249)275-224(367)183(117(12)13)297-190(333)120(17)263-194(337)145(64-71-178(322)323)271-203(346)146(65-72-179(324)325)272-204(347)147(66-73-180(326)327)273-206(349)149(75-83-373-21)274-202(345)144(62-69-170(238)313)269-195(338)136(46-31-33-76-234)267-219(362)164(106-303)292-210(353)154(87-115(8)9)282-215(358)163(98-182(330)331)290-221(364)167(109-306)295-229(372)187(122(19)308)300-218(361)158(91-125-42-27-24-28-43-125)291-227(370)186(121(18)307)296-175(318)104-260-192(335)142(63-70-177(320)321)264-174(317)103-258-191(334)134(236)94-129-100-250-110-261-129)226(369)277-148(67-74-181(328)329)205(348)286-159(93-128-99-256-135-45-30-29-44-133(128)135)212(355)281-151(84-112(2)3)207(350)266-137(47-32-34-77-235)198(341)288-161(96-171(239)314)193(336)259-102-173(316)257-105-176(319)302-82-39-52-168(302)223(366)294-166(108-305)222(365)293-165(107-304)220(363)268-139(49-36-79-253-231(244)245)199(342)287-160(95-130-101-251-111-262-130)213(356)284-156(92-127-55-59-132(311)60-56-127)211(354)280-153(86-114(6)7)209(352)289-162(97-172(240)315)214(357)283-155(88-116(10)11)216(359)298-184(118(14)15)225(368)301-188(123(20)309)228(371)276-140(50-37-80-254-232(246)247)196(339)270-143(61-68-169(237)312)201(344)265-138(48-35-78-252-230(242)243)197(340)278-150(189(241)332)89-126-53-57-131(310)58-54-126/h23-30,40-45,53-60,99-101,110-123,134,136-168,183-188,256,303-311H,22,31-39,46-52,61-98,102-109,234-236H2,1-21H3,(H2,237,312)(H2,238,313)(H2,239,314)(H2,240,315)(H2,241,332)(H,250,261)(H,251,262)(H,257,316)(H,258,334)(H,259,336)(H,260,335)(H,263,337)(H,264,317)(H,265,344)(H,266,350)(H,267,362)(H,268,363)(H,269,338)(H,270,339)(H,271,346)(H,272,347)(H,273,349)(H,274,345)(H,275,367)(H,276,371)(H,277,369)(H,278,340)(H,279,343)(H,280,354)(H,281,355)(H,282,358)(H,283,357)(H,284,356)(H,285,351)(H,286,348)(H,287,342)(H,288,341)(H,289,352)(H,290,364)(H,291,370)(H,292,353)(H,293,365)(H,294,366)(H,295,372)(H,296,318)(H,297,333)(H,298,359)(H,299,360)(H,300,361)(H,301,368)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H4,242,243,252)(H4,244,245,253)(H4,246,247,254)(H4,248,249,255)/t119-,120-,121+,122+,123+,134-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,183-,184-,185-,186-,187-,188-/m0/s1
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InChIKey
KVAGWFDXUQWQGE-WECFICRXSA-N
Physicochemical Property
logP
-23.93562
Rotatable Bonds
177
Heavy Atom Count
373
Polar Areas
2291.74
Hydrogen Bond Donor Count
81
Hydrogen Bond Acceptor Count
74
Complexity
373

"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: 162650338
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)  1
1
EC50 = 0.473 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01611, Neuropeptide Y receptor type 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 47 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS