General Information of the Compound
| Compound ID |
CP0953311
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-(4-acetamidobutyl)-9-(4-aminobutyl)-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-((S)-1-amino-1-oxopropan-2-yl)succinamide
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| Structure |
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| Formula |
C79H109N19O19S
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| Molecular Weight |
1660.922
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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](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)cc1
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| InChI |
InChI=1S/C79H109N19O19S/c1-42(67(84)105)87-72(110)61(39-65(83)104)93-68(106)54(19-11-14-33-85-44(3)100)96-78(116)79(5,31-12-13-32-80)98-76(114)59(37-47-20-23-48-15-7-8-16-49(48)35-47)92-73(111)58(36-46-21-24-51(117-6)25-22-46)91-75(113)62-41-118-34-30-57(88-45(4)101)70(108)89-56(27-29-64(82)103)71(109)97-66(43(2)99)77(115)94-60(38-50-40-86-53-18-10-9-17-52(50)53)74(112)90-55(69(107)95-62)26-28-63(81)102/h7-10,15-18,20-25,35,40,42-43,54-62,66,86,99H,11-14,19,26-34,36-39,41,80H2,1-6H3,(H2,81,102)(H2,82,103)(H2,83,104)(H2,84,105)(H,85,100)(H,87,110)(H,88,101)(H,89,108)(H,90,112)(H,91,113)(H,92,111)(H,93,106)(H,94,115)(H,95,107)(H,96,116)(H,97,109)(H,98,114)/t42-,43+,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,79-/m0/s1
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| InChIKey |
CLVHPVZYMJKXSI-GLTJGWHTSA-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