General Information of the Compound
| Compound ID |
CP0850094
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C75H100N18O20S
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| Molecular Weight |
1605.798
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C75H100N18O20S/c1-39(94)63-73(111)89-55(34-45-36-81-48-14-8-7-13-47(45)48)70(108)85-49(21-24-58(77)96)65(103)90-57(38-114-30-27-52(83-40(2)95)67(105)84-50(68(106)92-63)22-25-59(78)97)71(109)86-53(32-41-16-19-46(113-4)20-17-41)69(107)87-54(33-42-15-18-43-11-5-6-12-44(43)31-42)72(110)93-75(3,28-9-10-29-76)74(112)91-51(23-26-62(100)101)66(104)88-56(35-60(79)98)64(102)82-37-61(80)99/h5-8,11-20,31,36,39,49-57,63,81,94H,9-10,21-30,32-35,37-38,76H2,1-4H3,(H2,77,96)(H2,78,97)(H2,79,98)(H2,80,99)(H,82,102)(H,83,95)(H,84,105)(H,85,108)(H,86,109)(H,87,107)(H,88,104)(H,89,111)(H,90,103)(H,91,112)(H,92,106)(H,93,110)(H,100,101)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,57+,63+,75+/m1/s1
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| InChIKey |
XTXSTFDHMFIEHK-ITFIQBDBSA-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