General Information of the Compound
| Compound ID |
CP0915882
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| Compound Name |
(R)-4-(3,5-difluorobenzoyl)-1-(4-(3-(2-methylpyrrolidin-1-yl)propoxy)phenyl)piperazin-2-one formic acid
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| Structure |
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| Formula |
C26H31F2N3O5
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| Molecular Weight |
503.546
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| Canonical SMILES |
C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO
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| InChI |
InChI=1S/C25H29F2N3O3.CH2O2/c1-18-4-2-9-28(18)10-3-13-33-23-7-5-22(6-8-23)30-12-11-29(17-24(30)31)25(32)19-14-20(26)16-21(27)15-19;2-1-3/h5-8,14-16,18H,2-4,9-13,17H2,1H3;1H,(H,2,3)/t18-;/m1./s1
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| InChIKey |
JQJNQYUMEBRJKC-GMUIIQOCSA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2