General Information of the Compound
Compound ID
CP0950833
Compound Name
(3S)-3-[[(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]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(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]-2-oxoethyl]-(4-chlorophenyl)sulfonylamino]-3-carboxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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Structure
Formula
C153H235Cl2N43O50S3
Molecular Weight
3643.921
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)CN(CC(=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)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O)[C@@H](C)O
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InChI
InChI=1S/C153H235Cl2N43O50S3/c1-78(2)55-94(68-196(249(243,244)54-51-158)70-121(213)194-127(83(10)203)130(161)221)174-137(228)105(56-79(3)4)176-120(212)71-197(250(245,246)98-41-33-90(154)34-42-98)67-92(25-17-19-49-156)173-149(240)126(81(7)8)193-122(214)72-198(251(247,248)99-43-35-91(155)36-44-99)69-95(62-123(215)216)175-134(225)104(46-48-118(160)210)177-131(222)82(9)171-133(224)101(27-21-52-167-152(162)163)178-135(226)102(28-22-53-168-153(164)165)180-146(237)114(74-200)190-143(234)112(64-125(219)220)185-138(229)106(57-80(5)6)182-139(230)107(59-88-29-37-96(207)38-30-88)183-136(227)100(26-18-20-50-157)179-145(236)113(73-199)188-140(231)108(60-89-31-39-97(208)40-32-89)184-142(233)111(63-124(217)218)186-148(239)116(76-202)191-151(242)129(85(12)205)195-144(235)109(58-87-23-15-14-16-24-87)187-150(241)128(84(11)204)192-119(211)66-169-132(223)103(45-47-117(159)209)181-147(238)115(75-201)189-141(232)110(172-86(13)206)61-93-65-166-77-170-93/h14-16,23-24,29-44,65,77-85,92,94-95,100-116,126-129,199-205,207-208H,17-22,25-28,45-64,66-76,156-158H2,1-13H3,(H2,159,209)(H2,160,210)(H2,161,221)(H,166,170)(H,169,223)(H,171,224)(H,172,206)(H,173,240)(H,174,228)(H,175,225)(H,176,212)(H,177,222)(H,178,226)(H,179,236)(H,180,237)(H,181,238)(H,182,230)(H,183,227)(H,184,233)(H,185,229)(H,186,239)(H,187,241)(H,188,231)(H,189,232)(H,190,234)(H,191,242)(H,192,211)(H,193,214)(H,194,213)(H,195,235)(H,215,216)(H,217,218)(H,219,220)(H4,162,163,167)(H4,164,165,168)/t82-,83+,84+,85+,92-,94-,95-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,126-,127-,128-,129-/m0/s1
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InChIKey
SOBYYZBFSOTEMG-YKDMJOFQSA-N
Physicochemical Property
logP
-16.22256
Rotatable Bonds
118
Heavy Atom Count
251
Polar Areas
1522.52
Hydrogen Bond Donor Count
51
Hydrogen Bond Acceptor Count
53
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: 166635375
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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