General Information of the Compound
| Compound ID |
CP0508566
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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)-25-[(2,6-difluorophenyl)methyl]-37-[[4-(2-ethyl-4-methoxyphenyl)phenyl]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 |
C100H132F2N24O31S2
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| Molecular Weight |
2268.423
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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@@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/C100H132F2N24O31S2/c1-9-56-33-59(157-8)27-28-60(56)57-25-23-55(24-26-57)32-66-90(147)114-64(21-13-18-54-16-11-10-12-17-54)89(146)122-71-46-158-159-47-72(121-86(143)51(4)112-78(135)41-105-74(131)38-104-75(132)39-107-84(141)49(2)113-85(142)50(3)111-77(134)42-106-76(133)40-108-88(71)145)94(151)119-69(44-127)93(150)118-68(34-58-37-103-48-110-58)98(155)126-31-15-22-73(126)95(152)115-65(29-30-80(137)138)87(144)109-43-79(136)123-83(53(6)130)97(154)125-100(7,36-61-62(101)19-14-20-63(61)102)99(156)124-82(52(5)129)96(153)120-70(45-128)92(149)117-67(35-81(139)140)91(148)116-66/h10-12,14,16-17,19-20,23-28,33,37,48-53,64-73,82-83,127-130H,9,13,15,18,21-22,29-32,34-36,38-47H2,1-8H3,(H,103,110)(H,104,132)(H,105,131)(H,106,133)(H,107,141)(H,108,145)(H,109,144)(H,111,134)(H,112,135)(H,113,142)(H,114,147)(H,115,152)(H,116,148)(H,117,149)(H,118,150)(H,119,151)(H,120,153)(H,121,143)(H,122,146)(H,123,136)(H,124,156)(H,125,154)(H,137,138)(H,139,140)/t49-,50-,51-,52+,53+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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| InChIKey |
OGFHQMRROBNOBH-LRRYLCFPSA-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