General Information of the Compound
| Compound ID |
CP0857263
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| Compound Name |
1-(1-(2-((2-Azidoethyl)disulfanyl)ethyl)-1H-1,2,3-triazol-4-yl)-4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)butan-1-one trifluoroacetic acid
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| Structure |
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| Formula |
C23H29ClF3N7O4S2
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| Molecular Weight |
624.111
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| Canonical SMILES |
O=C(O)C(F)(F)F.[N-]=[N+]=NCCSSCCn1cc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)nn1
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| InChI |
InChI=1S/C21H28ClN7O2S2.C2HF3O2/c22-18-5-3-17(4-6-18)21(31)7-11-28(12-8-21)10-1-2-20(30)19-16-29(27-25-19)13-15-33-32-14-9-24-26-23;3-2(4,5)1(6)7/h3-6,16,31H,1-2,7-15H2;(H,6,7)
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| InChIKey |
UUZUZLNDXNAKTF-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