General Information of the Compound
| Compound ID |
CP0507277
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| Compound Name |
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-(pentan-3-ylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]propanamide
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| Structure |
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| Formula |
C26H41N9O3
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| Molecular Weight |
527.674
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| Canonical SMILES |
CCC(CC)Nc1nc(NCCc2cn(cn2)C(C)C)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C26H41N9O3/c1-6-16(7-2)30-24-21-25(33-26(32-24)27-10-9-17-12-34(13-28-17)15(4)5)35(14-29-21)19-11-18(22(37)23(19)38)31-20(36)8-3/h12-16,18-19,22-23,37-38H,6-11H2,1-5H3,(H,31,36)(H2,27,30,32,33)/t18-,19+,22+,23-/m0/s1
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| InChIKey |
UFOFIXPTTUABPS-CSGUBPAMSA-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