General Information of the Compound
| Compound ID |
CP0458230
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[2-[(2R)-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-[(2-amino-2-oxoethyl)-methylamino]-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 |
C79H131N15O24S2
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| Molecular Weight |
1739.132
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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)N(C)CC(N)=O
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| InChI |
InChI=1S/C79H131N15O24S2/c1-4-53(2)72-77(111)90-56(30-31-62(80)96)74(108)91-59(47-63(81)97)75(109)92-60(50-119-45-21-24-68(102)88-58(76(110)93-72)46-54-26-28-55(95)29-27-54)73(107)86-48-69(103)89-61(78(112)94(3)49-64(82)98)51-120-52-70(104)85-36-40-118-44-42-116-38-33-66(100)84-35-39-117-43-41-115-37-32-65(99)83-34-20-19-22-57(79(113)114)87-67(101)23-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-71(105)106/h26-29,53,56-61,72,95H,4-25,30-52H2,1-3H3,(H2,80,96)(H2,81,97)(H2,82,98)(H,83,99)(H,84,100)(H,85,104)(H,86,107)(H,87,101)(H,88,102)(H,89,103)(H,90,111)(H,91,108)(H,92,109)(H,93,110)(H,105,106)(H,113,114)/t53-,56-,57-,58-,59-,60-,61-,72-/m0/s1
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| InChIKey |
HNMQVPQPDGQYPV-KCOMKIIPSA-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