General Information of the Compound
| Compound ID |
CP0461054
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| Compound Name |
CHEMBL161853
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| Formula |
C27H31N3O2
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| Molecular Weight |
429.564
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| Canonical SMILES |
COc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(cc4C3)C#N)CC2)c1
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| InChI |
InChI=1S/C27H31N3O2/c1-32-26-4-2-3-21(16-26)8-12-27(31)29-25-10-6-20(7-11-25)13-14-30-18-23-9-5-22(17-28)15-24(23)19-30/h2-5,8-9,12,15-16,20,25H,6-7,10-11,13-14,18-19H2,1H3,(H,29,31)/b12-8+/t20-,25-
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| InChIKey |
OJCBIYVJAWOBLI-XBISEHGESA-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