General Information of the Compound
| Compound ID |
CP0715607
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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)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9,9-dimethyl-3-(3-methylbenzyl)-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 |
C72H93N17O19S
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| Molecular Weight |
1532.703
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)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/C72H93N17O19S/c1-36-11-10-12-39(27-36)29-50(66(103)83-51(30-40-17-18-41-13-6-7-14-42(41)28-40)69(106)89-72(4,5)71(108)87-48(21-24-59(96)97)63(100)84-53(32-57(75)94)61(98)78-34-58(76)95)82-68(105)54-35-109-26-25-49(79-38(3)91)64(101)80-47(20-23-56(74)93)65(102)88-60(37(2)90)70(107)85-52(31-43-33-77-45-16-9-8-15-44(43)45)67(104)81-46(62(99)86-54)19-22-55(73)92/h6-18,27-28,33,37,46-54,60,77,90H,19-26,29-32,34-35H2,1-5H3,(H2,73,92)(H2,74,93)(H2,75,94)(H2,76,95)(H,78,98)(H,79,91)(H,80,101)(H,81,104)(H,82,105)(H,83,103)(H,84,100)(H,85,107)(H,86,99)(H,87,108)(H,88,102)(H,89,106)(H,96,97)/t37-,46+,47+,48+,49+,50+,51+,52+,53+,54+,60+/m1/s1
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| InChIKey |
QGUXPSOWRDLLAC-LLDHSGRYSA-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