General Information of the Compound
| Compound ID |
CP0957154
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((5S,8S,11S,14S,17S,20R)-14-((1H-indol-3-yl)methyl)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-11-(4-aminobutyl)-21-mercapto-17-(4-methoxybenzyl)-11,21-dimethyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazadocosan-20-yl)pentanediamide
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| Structure |
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| Formula |
C79H114N20O19S2
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| Molecular Weight |
1712.036
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C79H114N20O19S2/c1-41(100)63(97-68(109)53(27-29-59(81)103)91-74(115)64(77(4,5)119)89-43(3)102)73(114)94-56(35-45-38-86-50-20-12-10-18-48(45)50)71(112)90-54(28-30-60(82)104)69(110)98-65(78(6,7)120)75(116)95-55(34-44-23-25-47(118-9)26-24-44)70(111)92-57(36-46-39-87-51-21-13-11-19-49(46)51)72(113)99-79(8,31-15-16-32-80)76(117)96-52(22-14-17-33-85-42(2)101)67(108)93-58(37-61(83)105)66(107)88-40-62(84)106/h10-13,18-21,23-26,38-39,41,52-58,63-65,86-87,100,119-120H,14-17,22,27-37,40,80H2,1-9H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,85,101)(H,88,107)(H,89,102)(H,90,112)(H,91,115)(H,92,111)(H,93,108)(H,94,114)(H,95,116)(H,96,117)(H,97,109)(H,98,110)(H,99,113)/t41-,52+,53+,54+,55+,56+,57+,58+,63+,64-,65-,79+/m1/s1
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| InChIKey |
MVAHAFBUWMGNRT-KLEUZMGVSA-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