General Information of the Compound
| Compound ID |
CP0703803
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28R,31S)-13-((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-28-(2-amino-2-oxoethyl)-7,16-bis(3-amino-3-oxopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-4,19-bis(mercaptomethyl)-25-(naphthalen-1-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C70H90N18O21S2
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| Molecular Weight |
1583.729
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C70H90N18O21S2/c1-33(89)59(88-63(102)44(19-22-54(72)93)81-68(107)51(31-110)78-34(2)90)70(109)86-48(26-38-29-76-42-13-6-5-12-41(38)42)65(104)79-43(18-21-53(71)92)62(101)87-52(32-111)69(108)82-46(24-35-14-16-39(91)17-15-35)64(103)83-47(25-37-10-7-9-36-8-3-4-11-40(36)37)66(105)85-50(28-56(74)95)67(106)80-45(20-23-58(97)98)61(100)84-49(27-55(73)94)60(99)77-30-57(75)96/h3-17,29,33,43-52,59,76,89,91,110-111H,18-28,30-32H2,1-2H3,(H2,71,92)(H2,72,93)(H2,73,94)(H2,74,95)(H2,75,96)(H,77,99)(H,78,90)(H,79,104)(H,80,106)(H,81,107)(H,82,108)(H,83,103)(H,84,100)(H,85,105)(H,86,109)(H,87,101)(H,88,102)(H,97,98)/t33-,43+,44+,45+,46+,47+,48+,49+,50-,51+,52+,59+/m1/s1
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| InChIKey |
WHRQKXTURVHUHR-DBIRYDOOSA-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