General Information of the Compound
| Compound ID |
CP0574330
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| Compound Name |
(2S)-2-[[(6S,9S,12R,17R,20S,23S,26S,29S,32S)-12-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-29-[(2S)-butan-2-yl]-26-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-ylmethyl)-6-(2-methylsulfanylethyl)-23-(naphthalen-1-ylmethyl)-2,5,8,11,19,22,25,28,31-nonaoxo-20-propan-2-yl-14,15-dithia-1,4,7,10,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-17-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylpentanediamide
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| Structure |
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| Formula |
C106H163N29O25S3
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| Molecular Weight |
2339.849
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
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| InChI |
InChI=1S/C106H163N29O25S3/c1-16-58(8)87-102(157)132-88(61(11)136)103(158)127-76(45-65-26-21-25-64-24-17-18-27-68(64)65)97(152)130-86(57(6)7)101(156)129-79(98(153)123-72(35-36-81(108)139)105(160)134(14)60(10)91(146)124-74(43-56(4)5)95(150)122-71(29-22-39-113-106(110)111)104(159)133(13)51-84(142)119-69(89(109)144)28-19-20-38-107)53-163-162-52-78(99(154)126-77(46-66-47-112-54-117-66)96(151)121-70(37-41-161-15)92(147)116-50-85(143)135-40-23-30-80(135)100(155)131-87)128-90(145)59(9)118-93(148)75(44-63-31-33-67(138)34-32-63)125-94(149)73(42-55(2)3)120-83(141)49-115-82(140)48-114-62(12)137/h17-18,21,24-27,31-34,47,54-61,69-80,86-88,136,138H,16,19-20,22-23,28-30,35-46,48-53,107H2,1-15H3,(H2,108,139)(H2,109,144)(H,112,117)(H,114,137)(H,115,140)(H,116,147)(H,118,148)(H,119,142)(H,120,141)(H,121,151)(H,122,150)(H,123,153)(H,124,146)(H,125,149)(H,126,154)(H,127,158)(H,128,145)(H,129,156)(H,130,152)(H,131,155)(H,132,157)(H4,110,111,113)/t58-,59-,60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,86-,87-,88-/m0/s1
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| InChIKey |
LSJUSWHNQHVIDS-XZFHDYRFSA-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