General Information of the Compound
| Compound ID |
CP0103702
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| Compound Name |
ethyl (1S,2R,3S,4R,5S)-4-[6-[2-(5-chlorothiophen-2-yl)ethynyl]-4-(methylamino)imidazo[4,5-c]pyridin-1-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
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| Structure |
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| Formula |
C22H21ClN4O4S
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| Molecular Weight |
472.954
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| Canonical SMILES |
CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
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| InChIKey |
IMSSEVPFGYVOQG-RQEHDQILSA-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: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3