General Information of the Compound
| Compound ID |
CP0457760
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| Compound Name |
(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]-N-[(2S)-5-amino-1-[(2S)-2-[[(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]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]-29-[(2S)-butan-2-yl]-26-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-ylmethyl)-6-(2-methylsulfanylethyl)-23-(naphthalen-2-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-carboxamide
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| Structure |
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| Formula |
C107H163N29O25S3
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| Molecular Weight |
2351.86
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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](Cc2ccc3ccccc3c2)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=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/C107H163N29O25S3/c1-14-59(8)88-103(158)133-89(61(10)137)104(159)128-76(46-64-28-31-65-22-15-16-23-66(65)44-64)97(152)131-87(58(6)7)102(157)130-79(98(153)124-72(34-35-82(109)140)106(161)136-40-21-27-81(136)100(155)127-74(43-57(4)5)95(150)123-71(25-19-38-114-107(111)112)105(160)134(12)52-85(143)120-69(90(110)145)24-17-18-37-108)54-164-163-53-78(99(154)126-77(47-67-48-113-55-118-67)96(151)122-70(36-41-162-13)92(147)117-51-86(144)135-39-20-26-80(135)101(156)132-88)129-91(146)60(9)119-93(148)75(45-63-29-32-68(139)33-30-63)125-94(149)73(42-56(2)3)121-84(142)50-116-83(141)49-115-62(11)138/h15-16,22-23,28-33,44,48,55-61,69-81,87-89,137,139H,14,17-21,24-27,34-43,45-47,49-54,108H2,1-13H3,(H2,109,140)(H2,110,145)(H,113,118)(H,115,138)(H,116,141)(H,117,147)(H,119,148)(H,120,143)(H,121,142)(H,122,151)(H,123,150)(H,124,153)(H,125,149)(H,126,154)(H,127,155)(H,128,159)(H,129,146)(H,130,157)(H,131,152)(H,132,156)(H,133,158)(H4,111,112,114)/t59-,60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-/m0/s1
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| InChIKey |
YUDZQTNDHYDTDT-DEHPNCSZSA-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