General Information of the Compound
| Compound ID |
CP0579233
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,45R,48S,51S,57S)-57-acetamido-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-36-(4-carbamimidamidobutyl)-45-(carboxymethyl)-24-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-12,30-bis(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-48-(pyridin-2-ylmethyl)-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-carboxylic acid
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| Structure |
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| Formula |
C96H133N25O25S4
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| Molecular Weight |
2165.538
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O)[C@@H](C)O
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| InChI |
InChI=1S/C96H133N25O25S4/c1-6-51(2)79-92(142)111-64(38-55-43-103-60-21-10-8-19-58(55)60)84(134)114-71(95(145)146)47-150-36-28-77(128)119-49-117-48-118(50-119)76(127)27-35-149-46-70(104-53(4)124)93(143)120-31-15-23-72(120)90(140)110-65(39-56-17-11-13-29-100-56)85(135)109-67(41-78(129)130)87(137)113-69(45-148-34-26-75(117)126)89(139)106-62(25-33-147-5)82(132)105-61(22-12-14-30-101-96(98)99)81(131)108-66(40-74(97)125)86(136)107-63(37-54-42-102-59-20-9-7-18-57(54)59)83(133)112-68(44-122)88(138)116-80(52(3)123)94(144)121-32-16-24-73(121)91(141)115-79/h7-11,13,17-21,29,42-43,51-52,61-73,79-80,102-103,122-123H,6,12,14-16,22-28,30-41,44-50H2,1-5H3,(H2,97,125)(H,104,124)(H,105,132)(H,106,139)(H,107,136)(H,108,131)(H,109,135)(H,110,140)(H,111,142)(H,112,133)(H,113,137)(H,114,134)(H,115,141)(H,116,138)(H,129,130)(H,145,146)(H4,98,99,101)/t51-,52+,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73-,79-,80-/m0/s1
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| InChIKey |
MADYCBSVAORYFH-IEKNRHRDSA-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