General Information of the Compound
| Compound ID |
CP0549316
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| Compound Name |
1-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S,43S,46S,55S)-25-(4-aminobutyl)-46-benzyl-4,19,34-tris[(2S)-butan-2-yl]-37-(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-55-[(4-hydroxyphenyl)methyl]-43-(2-methylpropyl)-3,6,12,18,21,24,27,30,33,36,39,42,45,48,51,54,57-heptadecaoxo-59,60-dithia-2,5,11,17,20,23,26,29,32,35,38,41,44,47,50,53,56-heptadecazatetracyclo[29.26.4.07,11.013,17]henhexacontan-40-yl]propyl]guanidine
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| Structure |
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| Formula |
C87H138N24O20S2
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| Molecular Weight |
1904.343
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C87H138N24O20S2/c1-10-47(6)67-81(127)105-62-45-133-132-44-61(104-82(128)68(48(7)11-2)107-80(126)63-27-20-36-110(63)84(130)64-28-21-37-111(64)85(131)69(49(8)12-3)108-77(123)60(43-112)103-73(119)54(24-16-17-33-88)100-83(129)70(50(9)113)109-79(62)125)78(124)102-58(40-52-29-31-53(114)32-30-52)71(117)96-41-65(115)95-42-66(116)97-59(39-51-22-14-13-15-23-51)76(122)101-57(38-46(4)5)75(121)99-55(25-18-34-93-86(89)90)72(118)98-56(74(120)106-67)26-19-35-94-87(91)92/h13-15,22-23,29-32,46-50,54-64,67-70,112-114H,10-12,16-21,24-28,33-45,88H2,1-9H3,(H,95,115)(H,96,117)(H,97,116)(H,98,118)(H,99,121)(H,100,129)(H,101,122)(H,102,124)(H,103,119)(H,104,128)(H,105,127)(H,106,120)(H,107,126)(H,108,123)(H,109,125)(H4,89,90,93)(H4,91,92,94)/t47-,48-,49-,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-,69-,70-/m0/s1
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| InChIKey |
ZHCABORQNXZEIL-CXLDYBBBSA-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