General Information of the Compound
| Compound ID |
CP0515023
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| Compound Name |
2-[4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
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| Structure |
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| Formula |
C30H32ClN3O2
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| Molecular Weight |
502.058
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| Canonical SMILES |
Clc1ccc(cc1)C(N1CCCN(CCCCN2C(=O)c3ccccc3C2=O)CC1)c1ccccc1
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| InChI |
InChI=1S/C30H32ClN3O2/c31-25-15-13-24(14-16-25)28(23-9-2-1-3-10-23)33-19-8-18-32(21-22-33)17-6-7-20-34-29(35)26-11-4-5-12-27(26)30(34)36/h1-5,9-16,28H,6-8,17-22H2
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| InChIKey |
UPEDKGWAXYKNLY-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