General Information of the Compound
| Compound ID |
CP0931089
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| Compound Name |
(3S,6S,9S,12S,15S,21S)-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-(4-acetamidobutyl)-15-(2-amino-2-oxoethyl)-9-(4-aminobutyl)-21-carbamoyl-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10,13,16,19-heptaoxo-2,5,8,11,14,17,20-heptaazatetracosan-24-oic acid
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| Structure |
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| Formula |
C83H114N20O22S
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| Molecular Weight |
1776.01
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| Canonical SMILES |
COc1ccc(C[C@H](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)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
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| InChI |
InChI=1S/C83H114N20O22S/c1-44(104)70-81(123)99-62(39-51-41-90-54-17-9-8-16-53(51)54)78(120)95-57(25-28-65(85)107)74(116)100-64(43-126-35-31-59(92-46(3)106)75(117)94-58(76(118)102-70)26-29-66(86)108)79(121)96-60(37-47-20-23-52(125-5)24-21-47)77(119)97-61(38-48-19-22-49-14-6-7-15-50(49)36-48)80(122)103-83(4,32-11-12-33-84)82(124)101-56(18-10-13-34-89-45(2)105)73(115)98-63(40-67(87)109)72(114)91-42-68(110)93-55(71(88)113)27-30-69(111)112/h6-9,14-17,19-24,36,41,44,55-64,70,90,104H,10-13,18,25-35,37-40,42-43,84H2,1-5H3,(H2,85,107)(H2,86,108)(H2,87,109)(H2,88,113)(H,89,105)(H,91,114)(H,92,106)(H,93,110)(H,94,117)(H,95,120)(H,96,121)(H,97,119)(H,98,115)(H,99,123)(H,100,116)(H,101,124)(H,102,118)(H,103,122)(H,111,112)/t44-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,70+,83+/m1/s1
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| InChIKey |
XLVGDYOFSMJXFL-VWGHVENMSA-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