General Information of the Compound
| Compound ID |
CP0854404
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| Compound Name |
(S)-4-(2,4-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)c3ccc(F)cc3F)CC2=O)cc1.O=CO
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| InChI |
InChI=1S/C25H29F2N3O3.CH2O2/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27;2-1-3/h5-10,16,18H,2-4,11-15,17H2,1H3;1H,(H,2,3)/t18-;/m0./s1
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| InChIKey |
VPAXWNMEGKLSOJ-FERBBOLQSA-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: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2