General Information of the Compound
| Compound ID |
CP0476768
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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-(carbamoylamino)-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-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-carboxamide
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| Structure |
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| Formula |
C107H162N28O26S3
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| Molecular Weight |
2352.844
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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)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)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/C107H162N28O26S3/c1-14-59(8)88-103(157)132-89(61(10)136)104(158)127-76(46-65-25-19-24-64-23-15-16-26-68(64)65)97(151)130-87(58(6)7)102(156)129-79(98(152)123-72(35-36-82(109)139)106(160)135-41-22-30-81(135)100(154)126-74(44-57(4)5)95(149)122-71(28-20-39-113-107(111)161)105(159)133(12)52-85(142)119-69(90(110)144)27-17-18-38-108)54-164-163-53-78(99(153)125-77(47-66-48-112-55-117-66)96(150)121-70(37-42-162-13)92(146)116-51-86(143)134-40-21-29-80(134)101(155)131-88)128-91(145)60(9)118-93(147)75(45-63-31-33-67(138)34-32-63)124-94(148)73(43-56(2)3)120-84(141)50-115-83(140)49-114-62(11)137/h15-16,19,23-26,31-34,48,55-61,69-81,87-89,136,138H,14,17-18,20-22,27-30,35-47,49-54,108H2,1-13H3,(H2,109,139)(H2,110,144)(H,112,117)(H,114,137)(H,115,140)(H,116,146)(H,118,147)(H,119,142)(H,120,141)(H,121,150)(H,122,149)(H,123,152)(H,124,148)(H,125,153)(H,126,154)(H,127,158)(H,128,145)(H,129,156)(H,130,151)(H,131,155)(H,132,157)(H3,111,113,161)/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 |
AZIWSBJJKMGFSP-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