General Information of the Compound
| Compound ID |
CP0547361
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-57-acetamido-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-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-48-(pyridin-4-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 |
C100H132N24O22S4
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| Molecular Weight |
2150.57
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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(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccncc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
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| InChI |
InChI=1S/C100H132N24O22S4/c1-5-56(2)86-97(142)115-72(42-60-46-105-66-20-10-7-17-63(60)66)91(136)118-78(100(145)146)52-150-39-30-85(131)122-54-120-53-121(55-122)84(130)29-38-149-51-77(108-57(3)126)99(144)124-35-14-23-79(124)95(140)114-70(40-58-25-32-103-33-26-58)87(132)107-48-82(128)109-76(50-148-37-28-83(120)129)94(139)111-69(27-36-147-4)89(134)110-68(22-12-13-31-101)88(133)113-73(44-81(102)127)92(137)112-71(41-59-45-104-65-19-9-6-16-62(59)65)90(135)117-75(49-125)93(138)116-74(43-61-47-106-67-21-11-8-18-64(61)67)98(143)123-34-15-24-80(123)96(141)119-86/h6-11,16-21,25-26,32-33,45-47,56,68-80,86,104-106,125H,5,12-15,22-24,27-31,34-44,48-55,101H2,1-4H3,(H2,102,127)(H,107,132)(H,108,126)(H,109,128)(H,110,134)(H,111,139)(H,112,137)(H,113,133)(H,114,140)(H,115,142)(H,116,138)(H,117,135)(H,118,136)(H,119,141)(H,145,146)/t56-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,86-/m0/s1
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| InChIKey |
PWNHZKPENXEEPK-UVNNSYGWSA-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