General Information of the Compound
| Compound ID |
CP0397368
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| Compound Name |
3-[(1R,4S,7S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,52S,55S,67S)-34-(carboxymethyl)-37-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-25-[(2-fluorophenyl)methyl]-22,28-bis[(1R)-1-hydroxyethyl]-4,31-bis(hydroxymethyl)-7-(1H-imidazol-5-ylmethyl)-25,52,55,67-tetramethyl-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosaoxo-40-(3-phenylpropyl)-71,72-dithia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosazatricyclo[41.26.4.09,13]triheptacontan-16-yl]propanoic acid
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| Structure |
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| Formula |
C100H133FN24O31S2
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| Molecular Weight |
2250.433
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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)(Cc3ccccc3F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=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/C100H133FN24O31S2/c1-9-57-34-61(156-8)28-29-62(57)58-26-24-56(25-27-58)33-66-90(146)113-64(22-15-19-55-17-11-10-12-18-55)89(145)121-71-47-157-158-48-72(120-86(142)52(4)111-78(134)42-104-74(130)39-103-75(131)40-106-84(140)50(2)112-85(141)51(3)110-77(133)43-105-76(132)41-107-88(71)144)94(150)118-69(45-126)93(149)117-68(35-60-38-102-49-109-60)98(154)125-32-16-23-73(125)95(151)114-65(30-31-80(136)137)87(143)108-44-79(135)122-83(54(6)129)97(153)124-100(7,37-59-20-13-14-21-63(59)101)99(155)123-82(53(5)128)96(152)119-70(46-127)92(148)116-67(36-81(138)139)91(147)115-66/h10-14,17-18,20-21,24-29,34,38,49-54,64-73,82-83,126-129H,9,15-16,19,22-23,30-33,35-37,39-48H2,1-8H3,(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,114,151)(H,115,147)(H,116,148)(H,117,149)(H,118,150)(H,119,152)(H,120,142)(H,121,145)(H,122,135)(H,123,155)(H,124,153)(H,136,137)(H,138,139)/t50-,51-,52-,53+,54+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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| InChIKey |
VXUMQMQBPPFXDY-RSDGXGOOSA-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