General Information of the Compound
| Compound ID |
CP0955311
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| Compound Name |
(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-((S)-6-acetamido-1-(2-amino-2-oxoethylamino)-1-oxohexan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-9,9-dimethyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C77H104N18O20S
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| Molecular Weight |
1633.852
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)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)NCC(N)=O
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| InChI |
InChI=1S/C77H104N18O20S/c1-41(96)65-75(113)91-59(37-48-38-83-51-15-9-8-14-50(48)51)72(110)88-53(23-26-61(79)99)67(105)92-60(40-116-33-29-56(85-43(3)98)69(107)87-54(70(108)94-65)24-27-62(80)100)73(111)89-57(35-44-18-21-49(22-19-44)115-32-30-78)71(109)90-58(36-45-17-20-46-12-6-7-13-47(46)34-45)74(112)95-77(4,5)76(114)93-55(25-28-64(102)103)68(106)86-52(66(104)84-39-63(81)101)16-10-11-31-82-42(2)97/h6-9,12-15,17-22,34,38,41,52-60,65,83,96H,10-11,16,23-33,35-37,39-40,78H2,1-5H3,(H2,79,99)(H2,80,100)(H2,81,101)(H,82,97)(H,84,104)(H,85,98)(H,86,106)(H,87,107)(H,88,110)(H,89,111)(H,90,109)(H,91,113)(H,92,105)(H,93,114)(H,94,108)(H,95,112)(H,102,103)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+/m1/s1
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| InChIKey |
BYWSWRULJVABPG-NMERTPGHSA-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