General Information of the Compound
| Compound ID |
CP0715589
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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)-3-(4-chlorobenzyl)-9,9-dimethyl-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 |
C71H90ClN17O19S
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| Molecular Weight |
1553.121
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(Cl)cc2)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/C71H90ClN17O19S/c1-35(90)59-69(107)85-51(30-41-32-77-44-12-8-7-11-43(41)44)66(104)81-45(19-22-54(73)92)61(99)86-53(34-109-26-25-48(79-36(2)91)63(101)80-46(64(102)88-59)20-23-55(74)93)67(105)82-49(28-37-14-17-42(72)18-15-37)65(103)83-50(29-38-13-16-39-9-5-6-10-40(39)27-38)68(106)89-71(3,4)70(108)87-47(21-24-58(96)97)62(100)84-52(31-56(75)94)60(98)78-33-57(76)95/h5-18,27,32,35,45-53,59,77,90H,19-26,28-31,33-34H2,1-4H3,(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)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1
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| InChIKey |
WHDNKSKJCYNFQX-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