General Information of the Compound
| Compound ID |
CP0371797
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| Compound Name |
1-(6-(2-(5-(6-(3-chlorobenzylamino)-9-((1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclo[3.1.0]hexan-2-yl)-9H-purin-2-yl)pent-4-ynamido)ethylamino)-6-oxohexyl)-2-(5-(1-ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dienyl)-3,3-dimethyl-3H-indolium-5-sulfonate
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| Structure |
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| Formula |
C60H69ClN10O11S2
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| Molecular Weight |
1205.858
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| Canonical SMILES |
CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@@H]5[C@H]6C[C@]6([C@@H](O)[C@H]5O)C(=O)NC)c4n3)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O
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| InChI |
InChI=1S/C60H69ClN10O11S2/c1-7-69-44-26-24-39(83(77,78)79)32-41(44)58(2,3)46(69)19-10-8-11-20-47-59(4,5)42-33-40(84(80,81)82)25-27-45(42)70(47)30-15-9-12-22-49(72)63-28-29-64-50(73)23-14-13-21-48-67-55(65-35-37-17-16-18-38(61)31-37)51-56(68-48)71(36-66-51)52-43-34-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,16-20,24-27,31-33,36,43,52-54,74-75H,7,9,12,14-15,22-23,28-30,34-35H2,1-6H3,(H5-,62,63,64,65,67,68,72,73,76,77,78,79,80,81,82)/t43-,52-,53+,54+,60+/m1/s1
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| InChIKey |
JZTKEWSGKUCOKF-ARJDYGHHSA-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
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3