General Information of the Compound
| Compound ID |
CP0384930
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| Compound Name |
3-[(1R,4S,7S,10S,13S,16S,19S,22S,28S,34S,37S,40R,43S,55S,58S)-10-(carboxymethyl)-19-[(2,6-difluorophenyl)methyl]-7-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-16,22-bis[(1R)-1-hydroxyethyl]-13,37-bis(hydroxymethyl)-34-(1H-imidazol-5-ylmethyl)-19,31,31,43,55,58-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-docosaoxo-4-(3-phenylpropyl)-68,69-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-docosazabicyclo[38.26.4]heptacontan-28-yl]propanoic acid
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| Structure |
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| Formula |
C99H132F2N24O31S2
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| Molecular Weight |
2256.412
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc3c(F)cccc3F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N3)[C@@H](C)O)[C@@H](C)O)cc1
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| InChI |
InChI=1S/C99H132F2N24O31S2/c1-11-55-32-58(156-10)27-28-59(55)56-25-23-54(24-26-56)31-65-88(146)113-63(22-15-19-53-17-13-12-14-18-53)87(145)120-70-45-157-158-46-71(119-84(142)50(4)111-76(134)40-104-72(130)37-103-73(131)38-106-82(140)48(2)112-83(141)49(3)110-75(133)41-105-74(132)39-107-86(70)144)92(150)117-68(43-126)90(148)115-66(33-57-36-102-47-109-57)93(151)124-98(7,8)96(154)121-64(29-30-78(136)137)85(143)108-42-77(135)122-81(52(6)129)95(153)125-99(9,35-60-61(100)20-16-21-62(60)101)97(155)123-80(51(5)128)94(152)118-69(44-127)91(149)116-67(34-79(138)139)89(147)114-65/h12-14,16-18,20-21,23-28,32,36,47-52,63-71,80-81,126-129H,11,15,19,22,29-31,33-35,37-46H2,1-10H3,(H,102,109)(H,103,131)(H,104,130)(H,105,132)(H,106,140)(H,107,144)(H,108,143)(H,110,133)(H,111,134)(H,112,141)(H,113,146)(H,114,147)(H,115,148)(H,116,149)(H,117,150)(H,118,152)(H,119,142)(H,120,145)(H,121,154)(H,122,135)(H,123,155)(H,124,151)(H,125,153)(H,136,137)(H,138,139)/t48-,49-,50-,51+,52+,63-,64-,65-,66-,67-,68-,69-,70-,71-,80-,81-,99-/m0/s1
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| InChIKey |
XRKQDDJUELXFNA-ABDJUWPISA-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