General Information of the Compound
| Compound ID |
CP0372175
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| Compound Name |
2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorophenyl)-6-((2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)pyridin-3-yl)-N,2-dimethylpropanamide
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| Structure |
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| Formula |
C29H28ClF6N3O3
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| Molecular Weight |
616.002
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| Canonical SMILES |
CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CC[C@H](O)[C@H]1CO
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| InChI |
InChI=1S/C29H28ClF6N3O3/c1-27(2,16-10-17(28(31,32)33)12-18(11-16)29(34,35)36)26(42)38(3)22-14-37-25(39-9-8-24(41)23(39)15-40)13-20(22)19-6-4-5-7-21(19)30/h4-7,10-14,23-24,40-41H,8-9,15H2,1-3H3/t23-,24+/m1/s1
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| InChIKey |
HATNRBQJMSRMEP-RPWUZVMVSA-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: PT01199, Neuromedin-K receptor
Protein ID: PT01410, Substance-P receptor