General Information of the Compound
| Compound ID |
CP0540547
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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]-23-[(4-bromophenyl)methyl]-29-[(2S)-butan-2-yl]-26-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-ylmethyl)-6-(2-methylsulfanylethyl)-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 |
C103H160BrN29O25S3
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| Molecular Weight |
2380.696
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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](Cc2ccc(Br)cc2)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/C103H160BrN29O25S3/c1-14-56(8)84-99(155)130-85(58(10)134)100(156)125-72(42-60-24-28-62(104)29-25-60)93(149)128-83(55(6)7)98(154)127-75(94(150)121-68(32-33-78(106)137)102(158)133-38-19-23-77(133)96(152)124-70(41-54(4)5)91(147)120-67(21-17-36-111-103(108)109)101(157)131(12)49-81(140)117-65(86(107)142)20-15-16-35-105)51-161-160-50-74(95(151)123-73(44-63-45-110-52-115-63)92(148)119-66(34-39-159-13)88(144)114-48-82(141)132-37-18-22-76(132)97(153)129-84)126-87(143)57(9)116-89(145)71(43-61-26-30-64(136)31-27-61)122-90(146)69(40-53(2)3)118-80(139)47-113-79(138)46-112-59(11)135/h24-31,45,52-58,65-77,83-85,134,136H,14-23,32-44,46-51,105H2,1-13H3,(H2,106,137)(H2,107,142)(H,110,115)(H,112,135)(H,113,138)(H,114,144)(H,116,145)(H,117,140)(H,118,139)(H,119,148)(H,120,147)(H,121,150)(H,122,146)(H,123,151)(H,124,152)(H,125,156)(H,126,143)(H,127,154)(H,128,149)(H,129,153)(H,130,155)(H4,108,109,111)/t56-,57-,58+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,83-,84-,85-/m0/s1
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| InChIKey |
ZDJXUOSQYZDJKZ-GYKFKOCVSA-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