General Information of the Compound
| Compound ID |
CP0938815
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| Compound Name |
[800CW]AdamGPI Trimer
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| Structure |
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| Formula |
C101H136N7Na4O42P3S4
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| Molecular Weight |
2433.356
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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)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)(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/C101H140N7O42P3S4.4Na/c1-96(2)72-52-70(156(144,145)146)27-29-77(72)107(79(96)31-18-63-14-13-15-64(89(63)150-68-23-25-69(26-24-68)155(141,142)143)19-32-80-97(3,4)73-53-71(157(147,148)149)28-30-78(73)108(80)47-11-12-51-154(138,139)140)46-10-6-8-16-81(109)102-45-9-5-7-17-85(113)106-101-60-98(42-36-82(110)103-74(93(126)127)39-48-151(132,133)54-65(90(120)121)20-33-86(114)115)57-99(61-101,43-37-83(111)104-75(94(128)129)40-49-152(134,135)55-66(91(122)123)21-34-87(116)117)59-100(58-98,62-101)44-38-84(112)105-76(95(130)131)41-50-153(136,137)56-67(92(124)125)22-35-88(118)119;;;;/h18-19,23-32,52-53,65-67,74-76H,5-17,20-22,33-51,54-62H2,1-4H3,(H20-,102,103,104,105,106,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149);;;;/q;4*+1/p-4/t65?,66?,67?,74-,75-,76-,98?,99?,100?,101?;;;;/m0..../s1
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| InChIKey |
MAGIALKFPWCMCQ-SCYSCQGCSA-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