General Information of the Compound
| Compound ID |
CP0894472
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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)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-12-(4-(3-methylbutanamido)butyl)-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 |
C82H116N20O19S
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| Molecular Weight |
1718.018
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=O)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C82H116N20O19S/c1-45(2)36-69(109)89-33-13-10-18-56(72(111)97-63(41-67(87)107)71(110)91-43-68(88)108)100-81(120)82(5,30-11-12-31-83)102-79(118)61(39-49-19-22-50-14-6-7-15-51(50)37-49)96-76(115)60(38-48-20-23-53(24-21-48)121-34-32-84)95-78(117)64-44-122-35-29-59(92-47(4)104)74(113)93-58(26-28-66(86)106)75(114)101-70(46(3)103)80(119)98-62(40-52-42-90-55-17-9-8-16-54(52)55)77(116)94-57(73(112)99-64)25-27-65(85)105/h6-9,14-17,19-24,37,42,45-46,56-64,70,90,103H,10-13,18,25-36,38-41,43-44,83-84H2,1-5H3,(H2,85,105)(H2,86,106)(H2,87,107)(H2,88,108)(H,89,109)(H,91,110)(H,92,104)(H,93,113)(H,94,116)(H,95,117)(H,96,115)(H,97,111)(H,98,119)(H,99,112)(H,100,120)(H,101,114)(H,102,118)/t46-,56+,57+,58+,59+,60+,61+,62+,63+,64+,70+,82+/m1/s1
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| InChIKey |
GSRICTLXWVLMEL-NMMXZXHFSA-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