General Information of the Compound
| Compound ID |
CP0568373
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| Compound Name |
(2S)-2-[[(2S,3R)-2-[[(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-57-[[(2S)-2-aminopropanoyl]amino]-48-benzyl-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-7,59,68-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,55,63-heptadecazapentacyclo[40.22.5.13,63.018,22.051,55]heptacontane-9-carbonyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]butanediamide
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| Structure |
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| Formula |
C116H162N30O26S4
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| Molecular Weight |
2521.024
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C116H162N30O26S4/c1-6-63(2)97-113(169)134-81(48-68-53-124-74-28-14-11-25-71(68)74)105(161)138-87(110(166)141-98(65(4)148)114(170)135-83(51-92(121)150)106(162)128-76(99(122)155)30-16-18-38-117)58-175-44-36-95(153)143-60-142-61-144(62-143)96(154)37-45-176-59-88(139-100(156)64(3)119)116(172)146-41-20-32-89(146)111(167)133-79(46-66-22-8-7-9-23-66)101(157)126-55-93(151)127-86(57-174-43-35-94(142)152)109(165)130-78(34-42-173-5)103(159)129-77(31-17-19-39-118)102(158)132-82(50-91(120)149)107(163)131-80(47-67-52-123-73-27-13-10-24-70(67)73)104(160)137-85(56-147)108(164)136-84(49-69-54-125-75-29-15-12-26-72(69)75)115(171)145-40-21-33-90(145)112(168)140-97/h7-15,22-29,52-54,63-65,76-90,97-98,123-125,147-148H,6,16-21,30-51,55-62,117-119H2,1-5H3,(H2,120,149)(H2,121,150)(H2,122,155)(H,126,157)(H,127,151)(H,128,162)(H,129,159)(H,130,165)(H,131,163)(H,132,158)(H,133,167)(H,134,169)(H,135,170)(H,136,164)(H,137,160)(H,138,161)(H,139,156)(H,140,168)(H,141,166)/t63-,64-,65+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-,97-,98-/m0/s1
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| InChIKey |
RXRXQZUIADZMKF-YJFMNFHRSA-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