General Information of the Compound
| Compound ID |
CP0880507
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| Compound Name |
(S)-2-((3S,6S,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)-3-(4-(2-aminoethoxy)benzyl)-9,9-dimethyl-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 |
C77H105N19O19S
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| Molecular Weight |
1632.868
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C77H105N19O19S/c1-40(65(82)103)85-70(108)59(37-63(81)102)91-66(104)52(17-11-12-30-83-42(3)98)94-76(114)77(5,6)96-74(112)57(35-45-18-21-46-13-7-8-14-47(46)33-45)90-71(109)56(34-44-19-22-49(23-20-44)115-31-29-78)89-73(111)60-39-116-32-28-55(86-43(4)99)68(106)87-54(25-27-62(80)101)69(107)95-64(41(2)97)75(113)92-58(36-48-38-84-51-16-10-9-15-50(48)51)72(110)88-53(67(105)93-60)24-26-61(79)100/h7-10,13-16,18-23,33,38,40-41,52-60,64,84,97H,11-12,17,24-32,34-37,39,78H2,1-6H3,(H2,79,100)(H2,80,101)(H2,81,102)(H2,82,103)(H,83,98)(H,85,108)(H,86,99)(H,87,106)(H,88,110)(H,89,111)(H,90,109)(H,91,104)(H,92,113)(H,93,105)(H,94,114)(H,95,107)(H,96,112)/t40-,41+,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1
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| InChIKey |
DPLTYJVUIMKUMA-PXVQXMSQSA-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