General Information of the Compound
| Compound ID |
CP0472058
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| Compound Name |
(1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-2-(4-(beta-aminoethylaminocarbonyl)-1-butynyl)-9-yl]-2',3'-dihydroxybicyclo[3.1.0]hexane-1'-carboxylic AcidN-Methylamide
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| Structure |
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| Formula |
C27H31ClN8O4
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| Molecular Weight |
567.05
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| Canonical SMILES |
CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCN
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| InChI |
InChI=1S/C27H31ClN8O4/c1-30-26(40)27-12-17(27)21(22(38)23(27)39)36-14-33-20-24(32-13-15-5-4-6-16(28)11-15)34-18(35-25(20)36)7-2-3-8-19(37)31-10-9-29/h4-6,11,14,17,21-23,38-39H,3,8-10,12-13,29H2,1H3,(H,30,40)(H,31,37)(H,32,34,35)/t17-,21-,22+,23+,27-/m1/s1
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| InChIKey |
HCVSTBTWZKEPQM-DXTWCIHJSA-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3