General Information of the Compound
Compound ID
CP0433437
Compound Name
(2S)-6-amino-2-[[2-[[(2S,5S,8S,11S,16Z,22S)-22-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(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]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2S)-butan-2-yl]-2-(hydroxymethyl)-11,22-dimethyl-8-(2-methylpropyl)-3,6,9,23-tetraoxo-1,4,7,10-tetrazacyclotricos-16-ene-11-carbonyl]amino]acetyl]amino]hexanoic acid
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Structure
Formula
C164H268N44O43
Molecular Weight
3544.213
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](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCCC\C=C/CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
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InChI
InChI=1S/C164H268N44O43/c1-21-90(13)128(154(244)182-93(16)133(223)201-126(88(9)10)152(242)188-105(48-34-40-66-167)136(226)185-104(47-33-39-65-166)138(228)192-113(74-97-52-56-100(213)57-53-97)143(233)191-111(71-86(5)6)150(240)208-164(20)63-37-28-26-24-23-25-27-36-62-163(19,159(250)179-81-123(217)183-109(158(248)249)49-35-41-67-168)207-151(241)112(72-87(7)8)196-155(245)129(91(14)22-2)204-149(239)120(83-210)200-160(164)251)203-140(230)108(60-61-121(170)215)187-135(225)103(46-32-38-64-165)184-137(227)106(50-42-68-177-161(172)173)186-142(232)110(70-85(3)4)190-139(229)107(51-43-69-178-162(174)175)189-156(246)130(94(17)211)205-146(236)114(75-98-54-58-101(214)59-55-98)193-144(234)116(77-122(171)216)194-145(235)118(79-125(220)221)198-157(247)131(95(18)212)206-147(237)115(73-96-44-30-29-31-45-96)197-153(243)127(89(11)12)202-132(222)92(15)181-141(231)117(78-124(218)219)195-148(238)119(82-209)199-134(224)102(169)76-99-80-176-84-180-99/h23-24,29-31,44-45,52-59,80,84-95,102-120,126-131,209-214H,21-22,25-28,32-43,46-51,60-79,81-83,165-169H2,1-20H3,(H2,170,215)(H2,171,216)(H,176,180)(H,179,250)(H,181,231)(H,182,244)(H,183,217)(H,184,227)(H,185,226)(H,186,232)(H,187,225)(H,188,242)(H,189,246)(H,190,229)(H,191,233)(H,192,228)(H,193,234)(H,194,235)(H,195,238)(H,196,245)(H,197,243)(H,198,247)(H,199,224)(H,200,251)(H,201,223)(H,202,222)(H,203,230)(H,204,239)(H,205,236)(H,206,237)(H,207,241)(H,208,240)(H,218,219)(H,220,221)(H,248,249)(H4,172,173,177)(H4,174,175,178)/b24-23-/t90-,91-,92-,93-,94+,95+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,126-,127-,128-,129-,130-,131-,163-,164-/m0/s1
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InChIKey
BMSMGWAAQNGDHU-JFPSMZMISA-N
Physicochemical Property
logP
-9.87386
Rotatable Bonds
108
Heavy Atom Count
251
Polar Areas
1445.94
Hydrogen Bond Donor Count
52
Hydrogen Bond Acceptor Count
48
Complexity
251

"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: 91898618
ChEMBL ID
CHEMBL3105020
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 = 0.39 nM
 Bioactivity Info 
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