General Information of the Compound
| Compound ID |
CP0958544
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| Compound Name |
(3S,6S,9S,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-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-9-isobutyl-9-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C74H101N19O20S
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| Molecular Weight |
1608.802
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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)N[C@@](C)(CC(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/C74H101N19O20S/c1-37(2)32-74(5,73(112)91-50(20-23-61(100)101)65(104)88-55(31-59(78)98)63(102)82-35-60(79)99)93-71(110)54(30-42-34-81-47-13-9-7-11-45(42)47)87-68(107)52(28-40-14-16-43(17-15-40)113-26-25-75)86-70(109)56-36-114-27-24-51(83-39(4)95)66(105)84-49(19-22-58(77)97)67(106)92-62(38(3)94)72(111)89-53(29-41-33-80-46-12-8-6-10-44(41)46)69(108)85-48(64(103)90-56)18-21-57(76)96/h6-17,33-34,37-38,48-56,62,80-81,94H,18-32,35-36,75H2,1-5H3,(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,99)(H,82,102)(H,83,95)(H,84,105)(H,85,108)(H,86,109)(H,87,107)(H,88,104)(H,89,111)(H,90,103)(H,91,112)(H,92,106)(H,93,110)(H,100,101)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,62+,74+/m1/s1
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| InChIKey |
YORNTKLXJZPFLE-XKGNXMRFSA-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