General Information of the Compound
| Compound ID |
CP0845169
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| Compound Name |
(2E,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S)-23,38-bis(4-aminobutyl)-41-{2-[(2S)-2-aminopropanamido]acetamido}-17,29,32-tribenzyl-35-(carbamoylmethyl)-49-hydroxy-14,20-bis[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-26-(1H-indol-3-ylmethyl)-10,13,16,19,22,25,28,31,34,37,40-undecaoxo-2,3,9,12,15,18,21,24,27,30,33,36,39-tridecaazatricyclo[41.2.2.2^{4,7}]nonatetraconta-1(45),2,4,6,43,46,48-heptaene-8-carboxylic acid
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| Formula |
C87H110N20O20
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| Molecular Weight |
1755.957
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| Canonical SMILES |
C[C@H](N)C(=O)NCC(=O)N[C@H]1Cc2ccc(cc2)/N=N/c2ccc(cc2O)[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
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| InChI |
InChI=1S/C87H110N20O20/c1-47(90)75(114)93-45-71(113)94-62-40-53-29-32-56(33-30-53)106-107-59-34-31-54(42-69(59)111)74(87(126)127)105-84(123)68(46-108)102-86(125)73(49(3)110)104-83(122)65(39-52-23-11-6-12-24-52)101-85(124)72(48(2)109)103-77(116)61(28-16-18-36-89)96-81(120)66(41-55-44-92-58-26-14-13-25-57(55)58)99-80(119)64(38-51-21-9-5-10-22-51)97-79(118)63(37-50-19-7-4-8-20-50)98-82(121)67(43-70(91)112)100-76(115)60(95-78(62)117)27-15-17-35-88/h4-14,19-26,29-34,42,44,47-49,60-68,72-74,92,108-111H,15-18,27-28,35-41,43,45-46,88-90H2,1-3H3,(H2,91,112)(H,93,114)(H,94,113)(H,95,117)(H,96,120)(H,97,118)(H,98,121)(H,99,119)(H,100,115)(H,101,124)(H,102,125)(H,103,116)(H,104,122)(H,105,123)(H,126,127)/b107-106+/t47-,48+,49+,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-/m0/s1
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| InChIKey |
JXRSVKSKYWCLNP-HEHHBTOMSA-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