General Information of the Compound
Compound ID
CP0969143
Compound Name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[2-aminoethylsulfonyl-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-chlorophenyl)sulfonylamino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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Structure
Formula
C154H236ClN43O49S2
Molecular Weight
3573.421
Canonical SMILES
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)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@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)[C@@H](C)O)[C@@H](C)O
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InChI
InChI=1S/C154H236ClN43O49S2/c1-78(2)56-94(70-197(248(244,245)55-52-158)71-121(213)194-126(83(10)203)129(161)220)174-136(227)103(57-79(3)4)175-120(212)72-198(249(246,247)97-44-38-91(155)39-45-97)69-92(30-20-22-50-156)173-150(241)125(81(7)8)195-144(235)107(59-87-26-16-14-17-27-87)184-141(232)110(64-122(214)215)185-135(226)102(47-49-118(160)210)176-130(221)82(9)171-132(223)99(32-24-53-167-153(162)163)177-133(224)100(33-25-54-168-154(164)165)179-147(238)114(74-200)191-143(234)112(66-124(218)219)186-137(228)104(58-80(5)6)181-138(229)105(61-89-34-40-95(207)41-35-89)182-134(225)98(31-21-23-51-157)178-146(237)113(73-199)189-139(230)106(62-90-36-42-96(208)43-37-90)183-142(233)111(65-123(216)217)187-149(240)116(76-202)192-152(243)128(85(12)205)196-145(236)108(60-88-28-18-15-19-29-88)188-151(242)127(84(11)204)193-119(211)68-169-131(222)101(46-48-117(159)209)180-148(239)115(75-201)190-140(231)109(172-86(13)206)63-93-67-166-77-170-93/h14-19,26-29,34-45,67,77-85,92,94,98-116,125-128,199-205,207-208H,20-25,30-33,46-66,68-76,156-158H2,1-13H3,(H2,159,209)(H2,160,210)(H2,161,220)(H,166,170)(H,169,222)(H,171,223)(H,172,206)(H,173,241)(H,174,227)(H,175,212)(H,176,221)(H,177,224)(H,178,237)(H,179,238)(H,180,239)(H,181,229)(H,182,225)(H,183,233)(H,184,232)(H,185,226)(H,186,228)(H,187,240)(H,188,242)(H,189,230)(H,190,231)(H,191,234)(H,192,243)(H,193,211)(H,194,213)(H,195,235)(H,196,236)(H,214,215)(H,216,217)(H,218,219)(H4,162,163,167)(H4,164,165,168)/t82-,83+,84+,85+,92-,94-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-/m0/s1
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InChIKey
UPDRFFGTYIBMNT-PHFYRITLSA-N
Physicochemical Property
logP
-16.83936
Rotatable Bonds
117
Heavy Atom Count
249
Polar Areas
1514.24
Hydrogen Bond Donor Count
52
Hydrogen Bond Acceptor Count
52
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: 166634692
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: PT00967, Glucocorticoid 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 > 1000 nM
 Bioactivity Info 
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