General Information of the Compound
| Compound ID |
CP0944311
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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]-18-(cyclobutylmethyl)-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-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 |
C103H156N30O26S3
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| Molecular Weight |
2326.766
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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](CC3CCC3)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/C103H156N30O26S3/c1-52(2)35-64-88(145)121-69(39-60-43-109-48-113-60)100(157)131-29-14-22-74(131)95(152)112-44-78(136)115-67(38-59-42-111-62-20-11-10-19-61(59)62)92(149)127-84(57(9)134)99(156)124-71(93(150)114-56(8)85(106)142)45-160-32-25-79(137)128-49-129-51-130(50-128)81(139)27-34-162-47-73(125-90(147)68(41-82(140)141)118-87(144)63(116-86(143)55(7)104)21-13-28-110-103(107)108)102(159)133-31-16-24-76(133)97(154)120-66(37-58-17-12-18-58)91(148)126-83(54(5)6)98(155)122-70(40-77(105)135)101(158)132-30-15-23-75(132)96(153)119-65(36-53(3)4)89(146)123-72(94(151)117-64)46-161-33-26-80(129)138/h10-11,19-20,42-43,48,52-58,63-76,83-84,111,134H,12-18,21-41,44-47,49-51,104H2,1-9H3,(H2,105,135)(H2,106,142)(H,109,113)(H,112,152)(H,114,150)(H,115,136)(H,116,143)(H,117,151)(H,118,144)(H,119,153)(H,120,154)(H,121,145)(H,122,155)(H,123,146)(H,124,156)(H,125,147)(H,126,148)(H,127,149)(H,140,141)(H4,107,108,110)/t55-,56-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,83-,84-/m0/s1
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| InChIKey |
XKUBCFINAZOHRR-VBQAUJNGSA-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