General Information of the Compound
| Compound ID |
CP0572035
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| Compound Name |
1-[3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31S,34S,43S,46R,49S,52S,58S,64S,67S,70S,73S)-4,10,70-tris(4-aminobutyl)-34-benzyl-22,49,64-tris[(2S)-butan-2-yl]-19,25-bis(3-carbamimidamidopropyl)-73-[(1R)-1-hydroxyethyl]-67-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-7,31-bis(2-methylpropyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48,51,57,63,66,69,72,75-docosaoxo-77,78-dithia-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47,50,56,62,65,68,71,74-docosazapentacyclo[44.29.4.013,17.052,56.058,62]nonaheptacontan-28-yl]propyl]guanidine
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| Structure |
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| Formula |
C116H192N34O25S2
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| Molecular Weight |
2527.159
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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)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C116H192N34O25S2/c1-12-65(8)90-108(170)137-77(37-26-50-128-116(124)125)111(173)148-51-27-38-85(148)106(168)135-73(33-19-22-46-118)96(158)138-78(54-63(4)5)100(162)133-72(32-18-21-45-117)98(160)142-84-62-177-176-61-83(143-109(171)91(66(9)13-2)145-107(169)86-39-28-52-149(86)112(174)87-40-29-53-150(87)113(175)92(67(10)14-3)146-103(165)82(60-151)141-97(159)74(34-20-23-47-119)136-110(172)93(68(11)152)147-105(84)167)104(166)140-80(57-70-41-43-71(153)44-42-70)94(156)130-58-88(154)129-59-89(155)131-81(56-69-30-16-15-17-31-69)102(164)139-79(55-64(6)7)101(163)134-75(35-24-48-126-114(120)121)95(157)132-76(99(161)144-90)36-25-49-127-115(122)123/h15-17,30-31,41-44,63-68,72-87,90-93,151-153H,12-14,18-29,32-40,45-62,117-119H2,1-11H3,(H,129,154)(H,130,156)(H,131,155)(H,132,157)(H,133,162)(H,134,163)(H,135,168)(H,136,172)(H,137,170)(H,138,158)(H,139,164)(H,140,166)(H,141,159)(H,142,160)(H,143,171)(H,144,161)(H,145,169)(H,146,165)(H,147,167)(H4,120,121,126)(H4,122,123,127)(H4,124,125,128)/t65-,66-,67-,68+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,90-,91-,92-,93-/m0/s1
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| InChIKey |
BGWQOYJXFXAQKJ-LRRCKAFZSA-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