General Information of the Compound
| Compound ID |
CP0869764
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| Compound Name |
(3S,6S,12S)-6-((1H-indol-3-yl)methyl)-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-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-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 |
C73H98N20O21S
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| Molecular Weight |
1623.773
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(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/C73H98N20O21S/c1-35(94)60-71(112)89-51(28-38-32-80-43-11-7-5-9-41(38)43)67(108)84-45(17-20-55(75)96)62(103)90-54(34-115-26-23-48(82-36(2)95)64(105)83-46(65(106)92-60)18-21-56(76)97)69(110)86-50(27-37-13-15-40(16-14-37)114-25-24-74)66(107)87-52(29-39-33-81-44-12-8-6-10-42(39)44)70(111)93-73(3,4)72(113)91-47(19-22-59(100)101)63(104)88-53(31-58(78)99)68(109)85-49(61(79)102)30-57(77)98/h5-16,32-33,35,45-54,60,80-81,94H,17-31,34,74H2,1-4H3,(H2,75,96)(H2,76,97)(H2,77,98)(H2,78,99)(H2,79,102)(H,82,95)(H,83,105)(H,84,108)(H,85,109)(H,86,110)(H,87,107)(H,88,104)(H,89,112)(H,90,103)(H,91,113)(H,92,106)(H,93,111)(H,100,101)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,60+/m1/s1
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| InChIKey |
DCEQGSXRFCDSHM-RJGTYQHLSA-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