General Information of the Compound
| Compound ID |
CP0919397
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| Compound Name |
1-((1H-Pyrrolo[2,3-b]pyridine-3-yl)methyl)-4-(4-bromophenyl)piperidin-4-ol oxalate
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| Structure |
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| Formula |
C21H22BrN3O5
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| Molecular Weight |
476.327
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| Canonical SMILES |
O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ncccc23)CC1
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| InChI |
InChI=1S/C19H20BrN3O.C2H2O4/c20-16-5-3-15(4-6-16)19(24)7-10-23(11-8-19)13-14-12-22-18-17(14)2-1-9-21-18;3-1(4)2(5)6/h1-6,9,12,24H,7-8,10-11,13H2,(H,21,22);(H,3,4)(H,5,6)
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| InChIKey |
RREXTSILCFSOLM-UHFFFAOYSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor