General Information of the Compound
| Compound ID |
CP0703788
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| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-9-((6-chloro-1H-indol-3-yl)methyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-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 |
C76H102ClN19O20S
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| Molecular Weight |
1669.285
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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](CCC(=O)O)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]c3cc(Cl)ccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C76H102ClN19O20S/c1-39(97)64-74(114)92-56(33-45-36-84-53-34-46(77)14-17-48(45)53)71(111)88-49(18-21-59(80)99)66(106)93-58(38-117-29-24-52(86-40(2)98)68(108)87-50(69(109)95-64)19-22-60(81)100)72(112)89-54(31-41-11-15-47(16-12-41)116-28-27-79)70(110)90-55(32-42-10-13-43-8-4-5-9-44(43)30-42)73(113)96-76(3,25-6-7-26-78)75(115)94-51(20-23-63(103)104)67(107)91-57(35-61(82)101)65(105)85-37-62(83)102/h4-5,8-17,30,34,36,39,49-52,54-58,64,84,97H,6-7,18-29,31-33,35,37-38,78-79H2,1-3H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,85,105)(H,86,98)(H,87,108)(H,88,111)(H,89,112)(H,90,110)(H,91,107)(H,92,114)(H,93,106)(H,94,115)(H,95,109)(H,96,113)(H,103,104)/t39-,49+,50+,51+,52+,54+,55+,56+,57+,58+,64+,76+/m1/s1
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| InChIKey |
CYZSYTAEWVWXFZ-JFIGFEPLSA-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