General Information of the Compound
| Compound ID |
CP0527845
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| Compound Name |
1-[3-[(1R,4S,7S,13S,16S,19S,22S,25R,28S,37S,40S,43S,46S)-16,22-bis(4-aminobutyl)-37-benzyl-4-[(2S)-butan-2-yl]-7,43-bis(3-carbamimidamidopropyl)-28-[(4-hydroxyphenyl)methyl]-19,40-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[23.23.4.09,13]dopentacontan-46-yl]propyl]guanidine
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| Structure |
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| Formula |
C81H132N26O16S2
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| Molecular Weight |
1790.247
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)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)N2
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| InChI |
InChI=1S/C81H132N26O16S2/c1-7-47(6)65-77(122)100-55(25-17-35-92-81(88)89)78(123)107-36-18-26-62(107)76(121)99-52(22-12-14-32-83)68(113)101-56(37-45(2)3)71(116)97-51(21-11-13-31-82)69(114)104-60-43-124-125-44-61(75(120)106-65)105-70(115)54(24-16-34-91-80(86)87)96-67(112)53(23-15-33-90-79(84)85)98-72(117)57(38-46(4)5)102-73(118)59(39-48-19-9-8-10-20-48)95-64(110)42-93-63(109)41-94-66(111)58(103-74(60)119)40-49-27-29-50(108)30-28-49/h8-10,19-20,27-30,45-47,51-62,65,108H,7,11-18,21-26,31-44,82-83H2,1-6H3,(H,93,109)(H,94,111)(H,95,110)(H,96,112)(H,97,116)(H,98,117)(H,99,121)(H,100,122)(H,101,113)(H,102,118)(H,103,119)(H,104,114)(H,105,115)(H,106,120)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1
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| InChIKey |
WEJHFJXWIBZZTQ-AHUOXLFJSA-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