General Information of the Compound
| Compound ID |
CP0950540
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| Compound Name |
N-[(3beta,5beta,7alpha,12alpha)-3-[[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]ethoxyethoxy]acetyl]amino]-7,12-dihydroxycholan-24-yl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C89H141N19O22S
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| Molecular Weight |
1861.285
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)COCCOCCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C89H141N19O22S/c1-51(2)36-66(85(126)101-64(81(91)122)21-35-131-9)102-86(127)68(40-58-43-92-50-96-58)100-73(113)44-95-87(128)80(52(3)4)104-82(123)54(6)97-84(125)67(37-55-42-94-63-13-11-10-12-59(55)63)103-83(124)65(17-18-71(90)111)99-72(112)19-14-53(5)60-15-16-61-79-62(41-70(110)89(60,61)8)88(7)22-20-57(38-56(88)39-69(79)109)98-75(115)49-130-34-33-129-32-23-93-74(114)45-105-24-26-106(46-76(116)117)28-30-108(48-78(120)121)31-29-107(27-25-105)47-77(118)119/h10-13,42-43,50-54,56-57,60-62,64-70,79-80,94,109-110H,14-41,44-49H2,1-9H3,(H2,90,111)(H2,91,122)(H,92,96)(H,93,114)(H,95,128)(H,97,125)(H,98,115)(H,99,112)(H,100,113)(H,101,126)(H,102,127)(H,103,124)(H,104,123)(H,116,117)(H,118,119)(H,120,121)/t53-,54+,56+,57+,60-,61+,62+,64+,65+,66+,67+,68+,69-,70+,79+,80+,88+,89-/m1/s1
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| InChIKey |
IAEWKGIOFOUGRZ-WSFKVXFUSA-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