General Information of the Compound
| Compound ID |
CP0579672
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| Compound Name |
(9R,12S,15S,18S,25S,28S,31S,34S,37S,40S,43R,49S,52S,58S)-58-acetamido-37-(4-aminobutyl)-34-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-24-hydroxy-28-(hydroxymethyl)-12,25,31-tris(1H-indol-3-ylmethyl)-40-(2-methylsulfanylethyl)-4,11,14,17,27,30,33,36,39,42,45,48,51,57,63,66-hexadecaoxo-49-(pyridin-2-ylmethyl)-7,60,69-trithia-1,3,10,13,16,23,26,29,32,35,38,41,44,47,50,56,64-heptadecazapentacyclo[41.22.5.13,64.018,23.052,56]henheptacontane-9-carboxylic acid
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| Structure |
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| Formula |
C101H136N24O22S4
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| Molecular Weight |
2166.613
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCCN2C(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/C101H136N24O22S4/c1-5-57(2)87-98(143)116-72(42-60-47-106-67-24-10-7-21-64(60)67)92(137)119-79(101(146)147)53-151-40-32-86(132)123-55-121-54-122(56-123)85(131)31-39-150-52-78(109-58(3)127)100(145)125-36-18-28-81(125)96(141)115-73(44-62-19-13-16-34-104-62)88(133)108-49-83(129)110-77(51-149-38-30-84(121)130)95(140)112-70(29-37-148-4)90(135)111-69(26-12-15-33-102)89(134)114-74(45-82(103)128)93(138)113-71(41-59-46-105-66-23-9-6-20-63(59)66)91(136)118-76(50-126)94(139)117-75(43-61-48-107-68-25-11-8-22-65(61)68)99(144)124-35-17-14-27-80(124)97(142)120-87/h6-11,13,16,19-25,34,46-48,57,69-81,87,99,105-107,126,144H,5,12,14-15,17-18,26-33,35-45,49-56,102H2,1-4H3,(H2,103,128)(H,108,133)(H,109,127)(H,110,129)(H,111,135)(H,112,140)(H,113,138)(H,114,134)(H,115,141)(H,116,143)(H,117,139)(H,118,136)(H,119,137)(H,120,142)(H,146,147)/t57-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,81-,87-,99?/m0/s1
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| InChIKey |
VXBYMHXPTRQQNM-RGHFUTQCSA-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