General Information of the Compound
| Compound ID |
CP0958186
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| Compound Name |
(S)-4-((S)-2-((5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S)-41-((1H-imidazol-5-yl)methyl)-1,50-diamino-35-(2-amino-2-oxoethyl)-14-(4-aminobutyl)-17,29-di-sec-butyl-23,32-bis(3-guanidinopropyl)-26-(4-hydroxybenzyl)-44-((R)-1-hydroxyethyl)-5,11-diisobutyl-8,20,38-trimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,50-heptadecaoxo-8,20-di(pent-4-enyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaazapentacontan-47-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid
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| Structure |
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| Formula |
C102H168N30O25
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| Molecular Weight |
2214.651
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| Canonical SMILES |
C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C102H168N30O25/c1-16-20-23-39-101(14,97(156)126-68(45-54(5)6)83(142)114-52-77(106)138)131-91(150)69(46-55(7)8)123-84(143)64(29-22-25-41-103)121-94(153)80(57(10)19-4)129-98(157)102(15,40-24-21-17-2)130-90(149)66(31-27-43-113-100(109)110)119-88(147)70(47-61-33-35-63(135)36-34-61)124-93(152)79(56(9)18-3)127-85(144)65(30-26-42-112-99(107)108)118-89(148)72(49-76(105)137)122-82(141)58(11)116-87(146)71(48-62-51-111-53-115-62)125-95(154)81(59(12)133)128-86(145)67(37-38-75(104)136)120-92(151)74-32-28-44-132(74)96(155)73(50-78(139)140)117-60(13)134/h16-17,33-36,51,53-59,64-74,79-81,133,135H,1-2,18-32,37-50,52,103H2,3-15H3,(H2,104,136)(H2,105,137)(H2,106,138)(H,111,115)(H,114,142)(H,116,146)(H,117,134)(H,118,148)(H,119,147)(H,120,151)(H,121,153)(H,122,141)(H,123,143)(H,124,152)(H,125,154)(H,126,156)(H,127,144)(H,128,145)(H,129,157)(H,130,149)(H,131,150)(H,139,140)(H4,107,108,112)(H4,109,110,113)/t56-,57-,58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,101-,102-/m0/s1
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| InChIKey |
WJRBUALUGCAAAW-PBDVVGOASA-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