General Information of the Compound
| Compound ID |
CP0965299
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| Compound Name |
2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-53-(2-aminoethylcarbamoyloxymethyl)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-7-yl]acetic acid
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| Structure |
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| Formula |
C109H147N37O19S2
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| Molecular Weight |
2343.749
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCN)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C109H147N37O19S2/c1-2-3-24-73-89(150)128-52-87(147)131-82(45-62-50-119-56-129-62)98(159)137-78(41-58-18-6-4-7-19-58)94(155)133-75(28-15-37-122-106(113)114)91(152)140-81(44-61-49-127-72-26-13-11-23-65(61)72)97(158)142-84(47-88(148)149)100(161)136-77(30-17-39-124-108(117)118)93(154)144-86-55-167-104-69-34-32-67-66(70(67)53-165-109(164)125-40-35-110)31-33-68(69)103(145-146-104)166-54-85(101(162)132-73)143-92(153)76(29-16-38-123-107(115)116)135-96(157)80(43-60-48-126-71-25-12-10-22-64(60)71)139-90(151)74(27-14-36-121-105(111)112)134-95(156)79(42-59-20-8-5-9-21-59)138-99(160)83(141-102(86)163)46-63-51-120-57-130-63/h4-13,18-23,25-26,48-51,56-57,66-67,70,73-86,126-127H,2-3,14-17,24,27-47,52-55,110H2,1H3,(H,119,129)(H,120,130)(H,125,164)(H,128,150)(H,131,147)(H,132,162)(H,133,155)(H,134,156)(H,135,157)(H,136,161)(H,137,159)(H,138,160)(H,139,151)(H,140,152)(H,141,163)(H,142,158)(H,143,153)(H,144,154)(H,148,149)(H4,111,112,121)(H4,113,114,122)(H4,115,116,123)(H4,117,118,124)/t66?,67?,70?,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1
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| InChIKey |
RANDNDRFMFBRFD-INQXRFQDSA-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