General Information of the Compound
Compound ID
CP0962425
Compound Name
(2S,5S,8S,11S,14S,17S,20S,23S)-1-((3R,6S,9S,12S,15S,18S,21S,24R,33S)-15-((1H-imidazol-5-yl)methyl)-6-(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-19-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazaicosan-18-ylcarbamoyl)-33-(29-carboxy-13-oxo-3,6,9-trioxa-12-azanonacosylcarbamoyl)-18-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9,21-diisobutyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-24-ylamino)-23-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-14-(2-amino-2-oxoethyl)-20-(2-carboxyethyl)-11-(3-guanidinopropyl)-5,8-bis(4-hydroxybenzyl)-17-isobutyl-2-methyl-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazahexacosan-26-oic acid
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Structure
Formula
C212H335N57O62S2
Molecular Weight
4738.483
Canonical SMILES
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
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InChI
InChI=1S/C212H335N57O62S2/c1-15-117(10)172(217)203(323)250-141(40-30-31-77-213)207(327)268-86-38-47-157(268)201(321)247-138(69-74-168(287)288)179(299)239-120(13)206(326)267-85-37-46-156(267)200(320)235-106-163(280)240-136(68-73-167(285)286)184(304)261-152(104-171(293)294)189(309)238-118(11)176(296)262-153(107-270)208(328)269-87-39-48-158(269)202(322)248-140(71-76-170(291)292)186(306)246-139(70-75-169(289)290)187(307)252-144(95-114(4)5)191(311)259-150(102-160(215)277)196(316)244-133(43-34-80-232-210(221)222)182(302)255-147(99-124-55-63-129(274)64-56-124)194(314)256-146(98-123-53-61-128(273)62-54-123)188(308)237-119(12)177(297)263-154-108-332-110-164(281)228-78-32-41-131(178(298)230-84-89-330-91-93-331-92-90-329-88-83-229-162(279)49-28-26-24-22-20-18-16-17-19-21-23-25-27-29-50-166(283)284)241-165(282)111-333-109-155(199(319)265-173(116(8)9)204(324)266-174(121(14)271)205(325)249-135(45-36-82-234-212(225)226)180(300)245-137(67-72-159(214)276)185(305)242-132(42-33-79-231-209(219)220)181(301)251-142(175(218)295)97-122-51-59-127(272)60-52-122)264-197(317)151(103-161(216)278)260-192(312)145(96-115(6)7)253-193(313)148(100-125-57-65-130(275)66-58-125)257-195(315)149(101-126-105-227-112-236-126)258-183(303)134(44-35-81-233-211(223)224)243-190(310)143(94-113(2)3)254-198(154)318/h51-66,105,112-121,131-158,172-174,270-275H,15-50,67-104,106-111,213,217H2,1-14H3,(H2,214,276)(H2,215,277)(H2,216,278)(H2,218,295)(H,227,236)(H,228,281)(H,229,279)(H,230,298)(H,235,320)(H,237,308)(H,238,309)(H,239,299)(H,240,280)(H,241,282)(H,242,305)(H,243,310)(H,244,316)(H,245,300)(H,246,306)(H,247,321)(H,248,322)(H,249,325)(H,250,323)(H,251,301)(H,252,307)(H,253,313)(H,254,318)(H,255,302)(H,256,314)(H,257,315)(H,258,303)(H,259,311)(H,260,312)(H,261,304)(H,262,296)(H,263,297)(H,264,317)(H,265,319)(H,266,324)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H4,219,220,231)(H4,221,222,232)(H4,223,224,233)(H4,225,226,234)/t117-,118-,119-,120-,121+,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,172-,173-,174-/m0/s1
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InChIKey
SYMVJUSAWBSZSK-UVSVGJPISA-N
Physicochemical Property
logP
-13.41852
Rotatable Bonds
142
Heavy Atom Count
333
Polar Areas
1923.88
Hydrogen Bond Donor Count
65
Hydrogen Bond Acceptor Count
65
Complexity
333

"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: 162677236
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: PT01611, Neuropeptide Y receptor type 2
 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 = 3.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS