General Information of the Compound
| Compound ID |
CP0489999
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| Compound Name |
3-[(1R,4S,7S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S,52S,55S,67S)-25-benzyl-34-(carboxymethyl)-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-49-[(4-phenylphenyl)methyl]-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 |
C113H144N24O31S2
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| Molecular Weight |
2398.666
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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)(Cc3ccccc3)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)N[C@@H](Cc2ccc(cc2)-c2ccccc2)C(=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/C113H144N24O31S2/c1-9-69-45-74(168-8)38-39-75(69)72-36-32-67(33-37-72)44-79-103(158)125-76(28-19-25-65-21-13-10-14-22-65)101(156)133-84-57-169-170-58-85(132-98(153)61(3)121-89(144)52-116-87(142)50-115-88(143)51-117-96(151)60(2)122-97(152)62(4)123-102(157)78(124-90(145)53-119-100(84)155)43-66-30-34-71(35-31-66)70-26-17-12-18-27-70)107(162)130-82(55-138)106(161)129-81(46-73-49-114-59-120-73)111(166)137-42-20-29-86(137)108(163)126-77(40-41-92(147)148)99(154)118-54-91(146)134-95(64(6)141)110(165)136-113(7,48-68-23-15-11-16-24-68)112(167)135-94(63(5)140)109(164)131-83(56-139)105(160)128-80(47-93(149)150)104(159)127-79/h10-18,21-24,26-27,30-39,45,49,59-64,76-86,94-95,138-141H,9,19-20,25,28-29,40-44,46-48,50-58H2,1-8H3,(H,114,120)(H,115,143)(H,116,142)(H,117,151)(H,118,154)(H,119,155)(H,121,144)(H,122,152)(H,123,157)(H,124,145)(H,125,158)(H,126,163)(H,127,159)(H,128,160)(H,129,161)(H,130,162)(H,131,164)(H,132,153)(H,133,156)(H,134,146)(H,135,167)(H,136,165)(H,147,148)(H,149,150)/t60-,61-,62-,63+,64+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-,113-/m0/s1
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| InChIKey |
URSPHWUPLQDLJT-WRDKSXDVSA-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