General Information of the Compound
| Compound ID |
CP0579525
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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)-12-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-30-(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 |
C96H132FN25O25S4
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| Molecular Weight |
2183.528
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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]c3ccc(F)cc23)NC1=O)C(O)=O)[C@@H](C)O
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| InChI |
InChI=1S/C96H132FN25O25S4/c1-6-50(2)79-92(143)112-64(36-54-42-104-60-22-21-55(97)37-58(54)60)84(135)115-71(95(146)147)46-151-34-26-77(129)120-48-118-47-119(49-120)76(128)25-33-150-45-70(105-52(4)125)93(144)121-29-13-19-72(121)90(141)111-65(38-56-15-9-11-27-101-56)85(136)110-67(40-78(130)131)87(138)114-69(44-149-32-24-75(118)127)89(140)107-62(23-31-148-5)82(133)106-61(18-10-12-28-102-96(99)100)81(132)109-66(39-74(98)126)86(137)108-63(35-53-41-103-59-17-8-7-16-57(53)59)83(134)113-68(43-123)88(139)117-80(51(3)124)94(145)122-30-14-20-73(122)91(142)116-79/h7-9,11,15-17,21-22,27,37,41-42,50-51,61-73,79-80,103-104,123-124H,6,10,12-14,18-20,23-26,28-36,38-40,43-49H2,1-5H3,(H2,98,126)(H,105,125)(H,106,133)(H,107,140)(H,108,137)(H,109,132)(H,110,136)(H,111,141)(H,112,143)(H,113,134)(H,114,138)(H,115,135)(H,116,142)(H,117,139)(H,130,131)(H,146,147)(H4,99,100,102)/t50-,51+,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73-,79-,80-/m0/s1
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| InChIKey |
OPLUBQHNGZBEFI-YHCKLZSLSA-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