General Information of the Compound
Compound ID
CP0457368
Compound Name
(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoic acid
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Structure
Formula
C158H254N46O45
Molecular Weight
3518.047
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
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InChI
InChI=1S/C158H254N46O45/c1-19-81(13)124(152(244)178-84(16)129(221)199-122(79(9)10)150(242)185-95(37-25-29-55-160)133(225)184-100-51-53-118(214)172-57-31-27-38-96(181-144(236)109(68-116(165)212)192-141(233)103(61-77(5)6)188-143(235)105(189-136(100)228)64-88-42-46-91(208)47-43-88)137(229)202-125(82(14)20-2)153(245)195-104(62-78(7)8)142(234)191-108(67-115(164)211)131(223)175-73-119(215)179-101(156(248)249)39-26-30-56-161)201-138(230)99(50-52-114(163)210)183-132(224)94(36-24-28-54-159)180-134(226)97(40-32-58-173-157(167)168)182-140(232)102(60-76(3)4)187-135(227)98(41-33-59-174-158(169)170)186-154(246)126(85(17)206)203-147(239)106(65-89-44-48-92(209)49-45-89)190-145(237)110(69-117(166)213)193-146(238)112(71-121(218)219)197-155(247)127(86(18)207)204-148(240)107(63-87-34-22-21-23-35-87)196-151(243)123(80(11)12)200-128(220)83(15)177-139(231)111(70-120(216)217)194-149(241)113(74-205)198-130(222)93(162)66-90-72-171-75-176-90/h21-23,34-35,42-49,72,75-86,93-113,122-127,205-209H,19-20,24-33,36-41,50-71,73-74,159-162H2,1-18H3,(H2,163,210)(H2,164,211)(H2,165,212)(H2,166,213)(H,171,176)(H,172,214)(H,175,223)(H,177,231)(H,178,244)(H,179,215)(H,180,226)(H,181,236)(H,182,232)(H,183,224)(H,184,225)(H,185,242)(H,186,246)(H,187,227)(H,188,235)(H,189,228)(H,190,237)(H,191,234)(H,192,233)(H,193,238)(H,194,241)(H,195,245)(H,196,243)(H,197,247)(H,198,222)(H,199,221)(H,200,220)(H,201,230)(H,202,229)(H,203,239)(H,204,240)(H,216,217)(H,218,219)(H,248,249)(H4,167,168,173)(H4,169,170,174)/t81-,82-,83-,84-,85+,86+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-,126-,127-/m0/s1
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InChIKey
QRKNBHUMZUSCEW-SPOITFHPSA-N
Physicochemical Property
logP
-14.63486
Rotatable Bonds
107
Heavy Atom Count
249
Polar Areas
1514.97
Hydrogen Bond Donor Count
53
Hydrogen Bond Acceptor Count
49
Complexity
249

"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: 91898626
ChEMBL ID
CHEMBL3102925
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: PT04077, Vasoactive intestinal polypeptide receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000386 Flp-In-CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.11 nM
 Bioactivity Info 
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   LI
   LO
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