General Information of the Compound
| Compound ID |
CP0380255
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| Compound Name |
2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-[2-[4-(7-chloro-1H-indol-6-yl)piperazin-1-yl]ethyl]amino]acetonitrile;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C25H29ClF3N7O2S
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| Molecular Weight |
584.068
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| Canonical SMILES |
OC(=O)C(F)(F)F.Nc1nc2CC[C@@H](Cc2s1)N(CCN1CCN(CC1)c1ccc2cc[nH]c2c1Cl)CC#N
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| InChI |
InChI=1S/C23H28ClN7S.C2HF3O2/c24-21-19(4-1-16-5-7-27-22(16)21)31-13-10-29(11-14-31)9-12-30(8-6-25)17-2-3-18-20(15-17)32-23(26)28-18;3-2(4,5)1(6)7/h1,4-5,7,17,27H,2-3,8-15H2,(H2,26,28);(H,6,7)/t17-;/m0./s1
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| InChIKey |
MBQJYUJUUCIPML-LMOVPXPDSA-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: PT00957, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01366, D(3) dopamine receptor