General Information of the Compound
| Compound ID |
CP0579972
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| Compound Name |
(9R,12S,15S,18S,23S,26S,29S,32S,35S,38S,41R,47S,50S,56S)-56-acetamido-35-(4-aminobutyl)-32-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-26-(hydroxymethyl)-12,23,29-tris(1H-indol-3-ylmethyl)-38-(2-methylsulfanylethyl)-4,11,14,17,22,25,28,31,34,37,40,43,46,49,55,61,64-heptadecaoxo-47-(pyridin-2-ylmethyl)-7,58,67-trithia-1,3,10,13,16,21,24,27,30,33,36,39,42,45,48,54,62-heptadecazapentacyclo[39.22.5.13,62.018,21.050,54]nonahexacontane-9-carboxylic acid
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| Structure |
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| Formula |
C99H130N24O22S4
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| Molecular Weight |
2136.543
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCN2C(=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](Cc3ccccn3)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/C99H130N24O22S4/c1-5-55(2)85-96(141)114-70(40-58-45-104-65-22-10-7-19-62(58)65)90(135)117-77(99(144)145)51-149-38-30-84(130)121-53-119-52-120(54-121)83(129)29-37-148-50-76(107-56(3)125)98(143)122-33-16-25-78(122)94(139)113-71(42-60-17-13-15-32-102-60)86(131)106-47-81(127)108-75(49-147-36-28-82(119)128)93(138)110-68(27-35-146-4)88(133)109-67(24-12-14-31-100)87(132)112-72(43-80(101)126)91(136)111-69(39-57-44-103-64-21-9-6-18-61(57)64)89(134)116-74(48-124)92(137)115-73(97(142)123-34-26-79(123)95(140)118-85)41-59-46-105-66-23-11-8-20-63(59)66/h6-11,13,15,17-23,32,44-46,55,67-79,85,103-105,124H,5,12,14,16,24-31,33-43,47-54,100H2,1-4H3,(H2,101,126)(H,106,131)(H,107,125)(H,108,127)(H,109,133)(H,110,138)(H,111,136)(H,112,132)(H,113,139)(H,114,141)(H,115,137)(H,116,134)(H,117,135)(H,118,140)(H,144,145)/t55-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,85-/m0/s1
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| InChIKey |
LYGRFINVJYOLKZ-QSGCUPGWSA-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