General Information of the Compound
| Compound ID |
CP0703835
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| Compound Name |
(3S,6S,9S,12S,15S,18S,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)-9,18-dimethyl-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 |
C84H116N20O22S
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| Molecular Weight |
1790.037
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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)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
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| InChI |
InChI=1S/C84H116N20O22S/c1-44(72(114)94-56(71(89)113)28-31-69(111)112)92-77(119)64(41-68(88)110)99-73(115)57(19-11-14-35-90-46(3)106)102-83(125)84(5,33-12-13-34-85)104-81(123)62(39-49-20-23-50-15-7-8-16-51(50)37-49)98-78(120)61(38-48-21-24-53(126-6)25-22-48)97-80(122)65-43-127-36-32-60(93-47(4)107)75(117)95-59(27-30-67(87)109)76(118)103-70(45(2)105)82(124)100-63(40-52-42-91-55-18-10-9-17-54(52)55)79(121)96-58(74(116)101-65)26-29-66(86)108/h7-10,15-18,20-25,37,42,44-45,56-65,70,91,105H,11-14,19,26-36,38-41,43,85H2,1-6H3,(H2,86,108)(H2,87,109)(H2,88,110)(H2,89,113)(H,90,106)(H,92,119)(H,93,107)(H,94,114)(H,95,117)(H,96,121)(H,97,122)(H,98,120)(H,99,115)(H,100,124)(H,101,116)(H,102,125)(H,103,118)(H,104,123)(H,111,112)/t44-,45+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,84-/m0/s1
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| InChIKey |
MGYKQIPEDNUURC-AYMGLQIESA-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