General Information of the Compound
| Compound ID |
CP0877842
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| Compound Name |
[800CW]AdamGPI Dimer
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| Structure |
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| Formula |
C91H120N6Na4O34P2S4
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| Molecular Weight |
2124.145
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| Canonical SMILES |
CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCCC(=O)NC23CC4(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C91H124N6O34P2S4.4Na/c1-86(2)67-49-65(136(125,126)127)27-29-71(67)96(73(86)31-19-59-15-13-16-60(81(59)131-63-23-25-64(26-24-63)135(122,123)124)20-32-74-87(3,4)68-50-66(137(128,129)130)28-30-72(68)97(74)44-11-12-48-134(119,120)121)43-10-6-8-17-75(99)92-42-9-5-7-18-78(102)95-91-56-88(39-14-45-98)53-89(57-91,40-35-76(100)93-69(84(111)112)37-46-132(115,116)51-61(82(107)108)21-33-79(103)104)55-90(54-88,58-91)41-36-77(101)94-70(85(113)114)38-47-133(117,118)52-62(83(109)110)22-34-80(105)106;;;;/h19-20,23-32,45,49-50,61-62,69-70H,5-18,21-22,33-44,46-48,51-58H2,1-4H3,(H15-,92,93,94,95,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130);;;;/q;4*+1/p-4/t61?,62?,69-,70-,88?,89?,90?,91?;;;;/m0..../s1
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| InChIKey |
HMCKLEATIRFDRE-MJJKHTQCSA-J
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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