General Information of the Compound
| Compound ID |
CP0921259
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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)-5,8,11-triisobutyl-38-methyl-20-(2-(methylthio)ethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,50-heptadecaoxo-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 |
C97H162N30O25S
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| Molecular Weight |
2180.615
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| Canonical SMILES |
CC[C@H](C)[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(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C97H162N30O25S/c1-15-51(9)76(92(149)117-59(22-17-18-33-98)82(139)120-65(39-49(5)6)88(145)121-66(40-50(7)8)87(144)119-64(38-48(3)4)80(137)109-46-74(101)133)125-85(142)63(32-37-153-14)115-81(138)60(23-19-34-107-96(102)103)113-89(146)67(41-56-26-28-58(130)29-27-56)122-93(150)77(52(10)16-2)124-83(140)61(24-20-35-108-97(104)105)114-90(147)69(43-73(100)132)118-79(136)53(11)111-86(143)68(42-57-45-106-47-110-57)123-94(151)78(54(12)128)126-84(141)62(30-31-72(99)131)116-91(148)71-25-21-36-127(71)95(152)70(44-75(134)135)112-55(13)129/h26-29,45,47-54,59-71,76-78,128,130H,15-25,30-44,46,98H2,1-14H3,(H2,99,131)(H2,100,132)(H2,101,133)(H,106,110)(H,109,137)(H,111,143)(H,112,129)(H,113,146)(H,114,147)(H,115,138)(H,116,148)(H,117,149)(H,118,136)(H,119,144)(H,120,139)(H,121,145)(H,122,150)(H,123,151)(H,124,140)(H,125,142)(H,126,141)(H,134,135)(H4,102,103,107)(H4,104,105,108)/t51-,52-,53-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,78-/m0/s1
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| InChIKey |
UGQSVLHHDXFIGO-YCYIAAJPSA-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