General Information of the Compound
| Compound ID |
CP0754745
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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-(3,4-difluorobenzyl)-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 |
C71H89F2N17O19S
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| Molecular Weight |
1554.656
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(F)c(F)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/C71H89F2N17O19S/c1-34(91)59-69(108)86-51(29-40-31-78-44-12-8-7-11-41(40)44)66(105)82-45(17-20-54(74)93)61(100)87-53(33-110-24-23-48(80-35(2)92)63(102)81-46(64(103)89-59)18-21-55(75)94)67(106)83-49(28-37-14-16-42(72)43(73)26-37)65(104)84-50(27-36-13-15-38-9-5-6-10-39(38)25-36)68(107)90-71(3,4)70(109)88-47(19-22-58(97)98)62(101)85-52(30-56(76)95)60(99)79-32-57(77)96/h5-16,25-26,31,34,45-53,59,78,91H,17-24,27-30,32-33H2,1-4H3,(H2,74,93)(H2,75,94)(H2,76,95)(H2,77,96)(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)/t34-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1
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| InChIKey |
KZTOVMFZARBMEV-LZTUKHPSSA-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