General Information of the Compound
| Compound ID |
CP0961755
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13-((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-((S)-1-amino-1-oxopropan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-28-(4-aminobutyl)-22-(4-(2-aminoethoxy)benzyl)-10-((R)-1-hydroxyethyl)-4,19-bis(2-mercaptopropan-2-yl)-28-methyl-25-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C80H113N19O20S2
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| Molecular Weight |
1725.031
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C80H113N19O20S2/c1-41(66(86)107)88-70(111)58(39-61(85)104)93-67(108)54(27-30-62(105)106)96-77(118)80(8,31-13-14-32-81)99-73(114)56(37-45-19-22-46-15-9-10-16-47(46)35-45)92-71(112)55(36-44-20-23-49(24-21-44)119-34-33-82)95-76(117)65(79(6,7)121)98-69(110)53(26-29-60(84)103)90-72(113)57(38-48-40-87-51-18-12-11-17-50(48)51)94-74(115)63(42(2)100)97-68(109)52(25-28-59(83)102)91-75(116)64(78(4,5)120)89-43(3)101/h9-12,15-24,35,40-42,52-58,63-65,87,100,120-121H,13-14,25-34,36-39,81-82H2,1-8H3,(H2,83,102)(H2,84,103)(H2,85,104)(H2,86,107)(H,88,111)(H,89,101)(H,90,113)(H,91,116)(H,92,112)(H,93,108)(H,94,115)(H,95,117)(H,96,118)(H,97,109)(H,98,110)(H,99,114)(H,105,106)/t41-,42+,52-,53-,54-,55-,56-,57-,58-,63-,64+,65+,80-/m0/s1
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| InChIKey |
PFEIOJPDOQKGQR-DXUYIXETSA-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