General Information of the Compound
| Compound ID |
CP0579503
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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)-12,30-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)-24-(1H-pyrrolo[2,3-b]pyridin-3-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 |
C99H131N25O22S4
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| Molecular Weight |
2151.558
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ncccc23)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/C99H131N25O22S4/c1-5-55(2)84-96(142)115-69(40-58-45-105-65-22-9-7-19-62(58)65)90(136)118-76(99(145)146)51-150-38-29-83(131)122-53-120-52-121(54-122)82(130)28-37-149-50-75(108-56(3)126)98(144)124-34-15-24-77(124)94(140)114-70(42-60-17-11-13-31-102-60)86(132)107-47-80(128)109-74(49-148-36-27-81(120)129)93(139)111-67(26-35-147-4)88(134)110-66(23-10-12-30-100)87(133)113-71(43-79(101)127)91(137)112-68(39-57-44-104-64-21-8-6-18-61(57)64)89(135)117-73(48-125)92(138)116-72(41-59-46-106-85-63(59)20-14-32-103-85)97(143)123-33-16-25-78(123)95(141)119-84/h6-9,11,13-14,17-22,31-32,44-46,55,66-78,84,104-105,125H,5,10,12,15-16,23-30,33-43,47-54,100H2,1-4H3,(H2,101,127)(H,103,106)(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)/t55-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77-,78-,84-/m0/s1
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| InChIKey |
TVMUEUNXLWQYJV-YNMKYOMQSA-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