General Information of the Compound
| Compound ID |
CP0571339
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,45R,48S,51S,57S)-57-acetamido-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-36-(4-carbamimidamidobutyl)-45-(carboxymethyl)-24-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-12,30-bis(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-48-[(4-phenylphenyl)methyl]-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-carboxylic acid
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| Structure |
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| Formula |
C103H138N24O25S4
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| Molecular Weight |
2240.648
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(cc3)-c3ccccc3)C(=O)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O)[C@@H](C)O
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| InChI |
InChI=1S/C103H138N24O25S4/c1-6-56(2)86-99(148)117-72(44-63-48-109-67-23-13-11-21-65(63)67)92(141)120-78(102(151)152)52-156-41-34-84(134)125-54-123-53-124(55-125)83(133)33-40-155-51-77(110-58(4)130)100(149)126-36-16-25-79(126)97(146)116-70(42-59-27-29-61(30-28-59)60-18-8-7-9-19-60)90(139)115-74(46-85(135)136)94(143)119-76(50-154-39-32-82(123)132)96(145)112-69(31-38-153-5)89(138)111-68(24-14-15-35-107-103(105)106)88(137)114-73(45-81(104)131)93(142)113-71(43-62-47-108-66-22-12-10-20-64(62)66)91(140)118-75(49-128)95(144)122-87(57(3)129)101(150)127-37-17-26-80(127)98(147)121-86/h7-13,18-23,27-30,47-48,56-57,68-80,86-87,108-109,128-129H,6,14-17,24-26,31-46,49-55H2,1-5H3,(H2,104,131)(H,110,130)(H,111,138)(H,112,145)(H,113,142)(H,114,137)(H,115,139)(H,116,146)(H,117,148)(H,118,140)(H,119,143)(H,120,141)(H,121,147)(H,122,144)(H,135,136)(H,151,152)(H4,105,106,107)/t56-,57+,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78-,79-,80-,86-,87-/m0/s1
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| InChIKey |
PBYYJLLPVUHTOO-NZIYMXFHSA-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