General Information of the Compound
| Compound ID |
CP0528785
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-7-(propylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C23H24ClN5O3S
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| Molecular Weight |
485.997
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| Canonical SMILES |
CCCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C23H24ClN5O3S/c1-3-8-26-15-9-12(4-5-13-6-7-16(24)33-13)28-21-17(15)27-11-29(21)18-14-10-23(14,22(32)25-2)20(31)19(18)30/h6-7,9,11,14,18-20,30-31H,3,8,10H2,1-2H3,(H,25,32)(H,26,28)/t14-,18-,19+,20+,23+/m1/s1
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| InChIKey |
GIRNPZMJVDKGMF-UXUGMQHLSA-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: PT01019, 5-hydroxytryptamine receptor 2B
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT00884, Sodium-dependent dopamine transporter