General Information of the Compound
| Compound ID |
CP0961392
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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-(2-aminoethoxy)benzyl)-6-(3,4-dimethoxybenzyl)-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 |
C71H98N18O22S
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| Molecular Weight |
1587.736
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)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)cc1OC
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| InChI |
InChI=1S/C71H98N18O22S/c1-35(90)59-69(107)85-49(30-39-32-77-42-10-8-7-9-41(39)42)66(104)81-43(16-20-54(73)92)61(99)86-51(34-112-26-23-46(79-36(2)91)63(101)80-44(64(102)88-59)17-21-55(74)93)67(105)82-47(27-37-11-14-40(15-12-37)111-25-24-72)65(103)83-48(28-38-13-19-52(109-5)53(29-38)110-6)68(106)89-71(3,4)70(108)87-45(18-22-58(96)97)62(100)84-50(31-56(75)94)60(98)78-33-57(76)95/h7-15,19,29,32,35,43-51,59,77,90H,16-18,20-28,30-31,33-34,72H2,1-6H3,(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-,43+,44+,45+,46+,47+,48+,49+,50+,51+,59+/m1/s1
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| InChIKey |
HFXZGMJKSPGKIR-WICGTENFSA-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