General Information of the Compound
| Compound ID |
CP0388834
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| Compound Name |
6-N-[2-[4-[(5-bromo-1H-indol-3-yl)methyl]piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C27H36BrF3N6O2S
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| Molecular Weight |
645.59
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| Canonical SMILES |
OC(=O)C(F)(F)F.CCCN(CCN1CCN(Cc2c[nH]c3ccc(Br)cc23)CC1)C1CCc2nc(N)sc2C1
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| InChI |
InChI=1S/C25H35BrN6S.C2HF3O2/c1-2-7-32(20-4-6-23-24(15-20)33-25(27)29-23)13-12-30-8-10-31(11-9-30)17-18-16-28-22-5-3-19(26)14-21(18)22;3-2(4,5)1(6)7/h3,5,14,16,20,28H,2,4,6-13,15,17H2,1H3,(H2,27,29);(H,6,7)
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| InChIKey |
PEOOBDRKXRIHJA-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: PT00957, D(2) dopamine receptor
Protein ID: PT01366, D(3) dopamine receptor