General Information of the Compound
| Compound ID |
CP0580221
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| Compound Name |
(2S)-2-[[(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-57-[[(2S)-2-aminopropanoyl]amino]-48-benzyl-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-7,59,68-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,55,63-heptadecazapentacyclo[40.22.5.13,63.018,22.051,55]heptacontane-9-carbonyl]amino]propanoic acid
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| Structure |
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| Formula |
C105H141N25O23S4
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| Molecular Weight |
2249.703
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(=O)N[C@@H](C)C(O)=O
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| InChI |
InChI=1S/C105H141N25O23S4/c1-6-58(2)89-102(149)120-75(44-63-48-110-69-26-14-11-23-66(63)69)95(142)123-80(98(145)113-60(4)105(152)153)53-156-40-33-87(135)127-55-126-56-128(57-127)88(136)34-41-157-54-81(124-90(137)59(3)107)104(151)130-37-18-29-82(130)100(147)119-73(42-61-20-8-7-9-21-61)91(138)112-50-85(133)114-79(52-155-39-32-86(126)134)99(146)116-72(31-38-154-5)93(140)115-71(28-16-17-35-106)92(139)118-76(46-84(108)132)96(143)117-74(43-62-47-109-68-25-13-10-22-65(62)68)94(141)122-78(51-131)97(144)121-77(45-64-49-111-70-27-15-12-24-67(64)70)103(150)129-36-19-30-83(129)101(148)125-89/h7-15,20-27,47-49,58-60,71-83,89,109-111,131H,6,16-19,28-46,50-57,106-107H2,1-5H3,(H2,108,132)(H,112,138)(H,113,145)(H,114,133)(H,115,140)(H,116,146)(H,117,143)(H,118,139)(H,119,147)(H,120,149)(H,121,144)(H,122,141)(H,123,142)(H,124,137)(H,125,148)(H,152,153)/t58-,59-,60-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82-,83-,89-/m0/s1
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| InChIKey |
RJPGLRCZBQMRET-KLIJHDOQSA-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