General Information of the Compound
| Compound ID |
CP0955310
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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)-3-acetamido-1-(2-amino-2-oxoethylamino)-1-oxopropan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-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 |
C74H98N18O20S
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| Molecular Weight |
1591.771
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| Canonical SMILES |
CC(=O)NC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C74H98N18O20S/c1-38(93)62-72(110)87-55(33-45-34-80-48-13-9-8-12-47(45)48)69(107)84-49(20-23-58(76)96)64(102)89-57(37-113-29-26-52(82-40(3)95)66(104)83-50(67(105)91-62)21-24-59(77)97)70(108)85-53(31-41-15-18-46(19-16-41)112-28-27-75)68(106)86-54(32-42-14-17-43-10-6-7-11-44(43)30-42)71(109)92-74(4,5)73(111)90-51(22-25-61(99)100)65(103)88-56(35-79-39(2)94)63(101)81-36-60(78)98/h6-19,30,34,38,49-57,62,80,93H,20-29,31-33,35-37,75H2,1-5H3,(H2,76,96)(H2,77,97)(H2,78,98)(H,79,94)(H,81,101)(H,82,95)(H,83,104)(H,84,107)(H,85,108)(H,86,106)(H,87,110)(H,88,103)(H,89,102)(H,90,111)(H,91,105)(H,92,109)(H,99,100)/t38-,49+,50+,51+,52+,53+,54+,55+,56+,57+,62+/m1/s1
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| InChIKey |
BENIGKYMHIQOEO-ZJPDLATQSA-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