General Information of the Compound
| Compound ID |
CP0793460
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| Compound Name |
N-{4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-cyclohexyl}-3-(4-fluoro-phenyl)-acrylamide
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| Formula |
C27H31ClFN3O
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| Molecular Weight |
468.016
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| Canonical SMILES |
Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
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| InChI |
InChI=1S/C27H30FN3O.ClH/c28-25-8-2-20(3-9-25)6-12-27(32)30-26-10-4-21(5-11-26)13-15-31-16-14-23-17-22(18-29)1-7-24(23)19-31;/h1-3,6-9,12,17,21,26H,4-5,10-11,13-16,19H2,(H,30,32);1H/b12-6+;/t21-,26-;
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| InChIKey |
IVNJEAWAFCTYOK-KCJKMGBGSA-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