General Information of the Compound
| Compound ID |
CP0857561
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| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-57-[(1R)-1-hydroxyethyl]-42-(1H-imidazol-4-ylmethyl)-54-(1H-indol-3-ylmethyl)-33,39-bis(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-18-(2-phenylethyl)-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C106H156N30O26S3
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| Molecular Weight |
2362.799
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C106H156N30O26S3/c1-55(2)39-68-92(149)124-72(42-63-46-112-51-116-63)103(160)134-33-16-24-77(134)98(155)115-47-81(139)118-70(41-62-45-114-65-22-14-13-21-64(62)65)95(152)130-87(60(9)137)102(159)127-74(96(153)117-59(8)88(109)145)48-163-36-29-82(140)131-52-132-54-133(53-131)84(142)31-38-165-50-76(128-94(151)71(44-85(143)144)122-90(147)66(119-89(146)58(7)107)23-15-32-113-106(110)111)105(162)136-35-18-25-78(136)99(156)120-67(28-27-61-19-11-10-12-20-61)91(148)129-86(57(5)6)101(158)125-73(43-80(108)138)104(161)135-34-17-26-79(135)100(157)123-69(40-56(3)4)93(150)126-75(97(154)121-68)49-164-37-30-83(132)141/h10-14,19-22,45-46,51,55-60,66-79,86-87,114,137H,15-18,23-44,47-50,52-54,107H2,1-9H3,(H2,108,138)(H2,109,145)(H,112,116)(H,115,155)(H,117,153)(H,118,139)(H,119,146)(H,120,156)(H,121,154)(H,122,147)(H,123,157)(H,124,149)(H,125,158)(H,126,150)(H,127,159)(H,128,151)(H,129,148)(H,130,152)(H,143,144)(H4,110,111,113)/t58-,59-,60+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-,87-/m0/s1
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| InChIKey |
YZSGKBXGZWXRIE-YRCSROHESA-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