General Information of the Compound
| Compound ID |
CP0888495
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| Compound Name |
N,N-Dimethylglycyl-L-seryl-[S-[(acetylamino)methyl]]-L-cysteinyl-glycyl-(3beta,5beta,7alpha,12alpha)-3-amino-7,12-dihydroxy-24-oxocholan-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 |
C82H129N19O18S2
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| Molecular Weight |
1733.183
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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)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)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/C82H129N19O18S2/c1-42(2)27-58(77(116)96-56(72(84)111)24-26-120-12)97-78(117)60(31-50-34-85-40-89-50)94-68(109)36-88-80(119)71(43(3)4)100-73(112)45(6)91-76(115)59(28-47-33-86-55-16-14-13-15-51(47)55)98-75(114)57(20-21-65(83)106)93-66(107)22-17-44(5)52-18-19-53-70-54(32-64(105)82(52,53)9)81(8)25-23-49(29-48(81)30-63(70)104)92-67(108)35-87-74(113)62(39-121-41-90-46(7)103)99-79(118)61(38-102)95-69(110)37-101(10)11/h13-16,33-34,40,42-45,48-49,52-54,56-64,70-71,86,102,104-105H,17-32,35-39,41H2,1-12H3,(H2,83,106)(H2,84,111)(H,85,89)(H,87,113)(H,88,119)(H,90,103)(H,91,115)(H,92,108)(H,93,107)(H,94,109)(H,95,110)(H,96,116)(H,97,117)(H,98,114)(H,99,118)(H,100,112)/t44-,45+,48+,49+,52-,53+,54+,56+,57+,58+,59+,60+,61+,62+,63-,64+,70+,71+,81+,82-/m1/s1
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| InChIKey |
PSZAVEQXFRNTBI-ZGFCOHCZSA-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