General Information of the Compound
| Compound ID |
CP0476143
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]acetyl]amino]-3-oxopropyl]sulfanylacetyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C78H129N15O24S2
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| Molecular Weight |
1725.105
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C78H129N15O24S2/c1-3-52(2)71-77(111)90-55(29-30-61(79)95)74(108)91-58(46-62(80)96)75(109)92-60(49-118-44-20-23-67(101)88-57(76(110)93-71)45-53-25-27-54(94)28-26-53)73(107)86-48-68(102)89-59(72(106)85-47-63(81)97)50-119-51-69(103)84-35-39-117-43-41-115-37-32-65(99)83-34-38-116-42-40-114-36-31-64(98)82-33-19-18-21-56(78(112)113)87-66(100)22-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-70(104)105/h25-28,52,55-60,71,94H,3-24,29-51H2,1-2H3,(H2,79,95)(H2,80,96)(H2,81,97)(H,82,98)(H,83,99)(H,84,103)(H,85,106)(H,86,107)(H,87,100)(H,88,101)(H,89,102)(H,90,111)(H,91,108)(H,92,109)(H,93,110)(H,104,105)(H,112,113)/t52-,55-,56-,57-,58-,59-,60-,71-/m0/s1
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| InChIKey |
OMJWWKSVZDCPRM-XFINMAAGSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01648, Vasopressin V2 receptor