General Information of the Compound
| Compound ID |
CP0457582
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| Compound Name |
4-fluoro-N-(3-{1-[(2E)-4-(4-{5-[(4-fluorobenzene)amido]-1H-indol-3-yl}piperidin-1-yl)but-2-en-1-yl]piperidin-4-yl}-1H-indol-5-yl)benzamide
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| Structure |
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| Formula |
C44H44F2N6O2
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| Molecular Weight |
726.872
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| Canonical SMILES |
Fc1ccc(cc1)C(=O)Nc1ccc2[nH]cc(C3CCN(C\C=C\CN4CCC(CC4)c4c[nH]c5ccc(NC(=O)c6ccc(F)cc6)cc45)CC3)c2c1
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| InChI |
InChI=1S/C44H44F2N6O2/c45-33-7-3-31(4-8-33)43(53)49-35-11-13-41-37(25-35)39(27-47-41)29-15-21-51(22-16-29)19-1-2-20-52-23-17-30(18-24-52)40-28-48-42-14-12-36(26-38(40)42)50-44(54)32-5-9-34(46)10-6-32/h1-14,25-30,47-48H,15-24H2,(H,49,53)(H,50,54)/b2-1+
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| InChIKey |
BGZWMDBRYUGTKF-OWOJBTEDSA-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: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D