General Information of the Compound
| Compound ID |
CP0966238
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| Compound Name |
(3S,6S,12S)-6-((1H-indol-3-yl)methyl)-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)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-9,9-dimethyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C71H95N19O20S
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| Molecular Weight |
1566.721
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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](Cc2c[nH]c3ccccc23)C(=O)NC(C)(C)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]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/C71H95N19O20S/c1-35(91)59-69(108)86-50(28-38-31-77-43-11-7-5-9-41(38)43)66(105)82-45(17-20-54(73)93)61(100)87-53(34-111-26-23-48(80-36(2)92)63(102)81-46(64(103)89-59)18-21-55(74)94)67(106)83-49(27-37-13-15-40(16-14-37)110-25-24-72)65(104)84-51(29-39-32-78-44-12-8-6-10-42(39)44)68(107)90-71(3,4)70(109)88-47(19-22-58(97)98)62(101)85-52(30-56(75)95)60(99)79-33-57(76)96/h5-16,31-32,35,45-53,59,77-78,91H,17-30,33-34,72H2,1-4H3,(H2,73,93)(H2,74,94)(H2,75,95)(H2,76,96)(H,79,99)(H,80,92)(H,81,102)(H,82,105)(H,83,106)(H,84,104)(H,85,101)(H,86,108)(H,87,100)(H,88,109)(H,89,103)(H,90,107)(H,97,98)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1
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| InChIKey |
RECXJJYQIRDTQG-RPKABKIDSA-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