General Information of the Compound
| Compound ID |
CP0867450
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| Compound Name |
2-[(7R,10S,13S,19S,22S,25R,28S,31S,34S,37S,40S,43R)-37-(2-amino-2-oxoethyl)-7-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-22-(3-amino-3-oxopropyl)-43-[[(2S)-2-aminopropanoyl]amino]-10-[(1R)-1-hydroxyethyl]-13,31-bis(1H-indol-3-ylmethyl)-19,28-bis(2-methylpropyl)-40-(2-methylsulfanylethyl)-9,12,15,18,21,24,27,30,33,36,39,42-dodecaoxo-5,45,50-trithia-8,11,14,17,20,23,26,29,32,35,38,41-dodecazatricyclo[23.23.3.13,47]dopentaconta-1(48),2,47(52)-trien-34-yl]acetic acid
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| Structure |
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| Formula |
C82H114N20O20S4
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| Molecular Weight |
1828.202
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C82H114N20O20S4/c1-39(2)21-55-71(111)89-32-66(106)91-57(26-47-30-87-51-15-11-9-13-49(47)51)78(118)102-68(43(7)103)82(122)101-61(79(119)90-42(6)69(86)109)36-124-33-44-23-45-25-46(24-44)35-126-38-63(81(121)92-53(72(112)94-55)17-18-64(84)104)100-74(114)56(22-40(3)4)95-75(115)58(27-48-31-88-52-16-12-10-14-50(48)52)96-77(117)60(29-67(107)108)98-76(116)59(28-65(85)105)97-73(113)54(19-20-123-8)93-80(120)62(37-125-34-45)99-70(110)41(5)83/h9-16,23-25,30-31,39-43,53-63,68,87-88,103H,17-22,26-29,32-38,83H2,1-8H3,(H2,84,104)(H2,85,105)(H2,86,109)(H,89,111)(H,90,119)(H,91,106)(H,92,121)(H,93,120)(H,94,112)(H,95,115)(H,96,117)(H,97,113)(H,98,116)(H,99,110)(H,100,114)(H,101,122)(H,102,118)(H,107,108)/t41-,42-,43+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68-/m0/s1
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| InChIKey |
HJJCEBZOEPPOLX-XFTCOJMTSA-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