General Information of the Compound
| Compound ID |
CP0384863
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| Compound Name |
CHEMBL87600
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| Formula |
C29H35N3O2
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| Molecular Weight |
457.618
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| Canonical SMILES |
COc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1
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| InChI |
InChI=1S/C29H35N3O2/c1-34-28-4-2-3-23(20-28)8-12-29(33)31-27-10-6-22(7-11-27)13-16-32-17-14-25-9-5-24(21-30)19-26(25)15-18-32/h2-5,8-9,12,19-20,22,27H,6-7,10-11,13-18H2,1H3,(H,31,33)/b12-8+/t22-,27-
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| InChIKey |
BMFWFJCGDHHUGP-QHJNGHOISA-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