General Information of the Compound
| Compound ID |
CP0463041
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| Compound Name |
(6S)-6-N-[2-[4-(7-fluoro-1H-indol-5-yl)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 |
C26H34F4N6O2S
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| Molecular Weight |
570.657
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| Canonical SMILES |
OC(=O)C(F)(F)F.CCCN(CCN1CCN(CC1)c1cc(F)c2[nH]ccc2c1)[C@H]1CCc2nc(N)sc2C1
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| InChI |
InChI=1S/C24H33FN6S.C2HF3O2/c1-2-7-30(18-3-4-21-22(16-18)32-24(26)28-21)11-8-29-9-12-31(13-10-29)19-14-17-5-6-27-23(17)20(25)15-19;3-2(4,5)1(6)7/h5-6,14-15,18,27H,2-4,7-13,16H2,1H3,(H2,26,28);(H,6,7)/t18-;/m0./s1
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| InChIKey |
XYHCKILSQLANQP-FERBBOLQSA-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