General Information of the Compound
| Compound ID |
CP0427512
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| Compound Name |
(3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
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| Structure |
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| Formula |
C20H21ClF3N3O3
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| Molecular Weight |
443.853
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| Canonical SMILES |
OC(=O)[C@H]1CNC[C@@H](CCN\N=C\c2ccc(o2)-c2ccc(cc2Cl)C(F)(F)F)C1
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| InChI |
InChI=1S/C20H21ClF3N3O3/c21-17-8-14(20(22,23)24)1-3-16(17)18-4-2-15(30-18)11-27-26-6-5-12-7-13(19(28)29)10-25-9-12/h1-4,8,11-13,25-26H,5-7,9-10H2,(H,28,29)/b27-11+/t12-,13+/m0/s1
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| InChIKey |
DEHACTOQOBDPGQ-RQPXNKNVSA-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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3