General Information of the Compound
| Compound ID |
CP0820434
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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)-9-methyl-3-(3-methylbenzyl)-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C78H107N19O18S
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| Molecular Weight |
1630.896
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cccc(C)c1)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)NCC(N)=O
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| InChI |
InChI=1S/C78H107N19O18S/c1-42-15-14-16-46(33-42)35-57(72(110)91-58(36-47-22-23-48-17-6-7-18-49(48)34-47)75(113)97-78(5,29-11-12-30-79)77(115)95-53(21-10-13-31-84-44(3)99)68(106)92-60(38-64(82)103)67(105)86-40-65(83)104)90-74(112)61-41-116-32-28-56(87-45(4)100)70(108)88-55(25-27-63(81)102)71(109)96-66(43(2)98)76(114)93-59(37-50-39-85-52-20-9-8-19-51(50)52)73(111)89-54(69(107)94-61)24-26-62(80)101/h6-9,14-20,22-23,33-34,39,43,53-61,66,85,98H,10-13,21,24-32,35-38,40-41,79H2,1-5H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,104)(H,84,99)(H,86,105)(H,87,100)(H,88,108)(H,89,111)(H,90,112)(H,91,110)(H,92,106)(H,93,114)(H,94,107)(H,95,115)(H,96,109)(H,97,113)/t43-,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,78+/m1/s1
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| InChIKey |
ZDJMBFAIJNNBLM-QPKRECCPSA-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