General Information of the Compound
| Compound ID |
CP0415883
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| Compound Name |
4-[4-[1-[4-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]triazol-4-yl]butyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
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| Structure |
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| Formula |
C46H54F3N5O4
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| Molecular Weight |
797.963
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| Canonical SMILES |
CC(C)(C)OC(=O)NCCCCCCn1cc(CCCCN2CCC(CC2)c2ccc(cc2)-c2cc(cc3cc(ccc23)-c2ccc(cc2)C(F)(F)F)C(O)=O)nn1
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| InChI |
InChI=1S/C46H54F3N5O4/c1-45(2,3)58-44(57)50-23-7-4-5-8-25-54-31-40(51-52-54)10-6-9-24-53-26-21-34(22-27-53)32-11-13-35(14-12-32)42-30-38(43(55)56)29-37-28-36(17-20-41(37)42)33-15-18-39(19-16-33)46(47,48)49/h11-20,28-31,34H,4-10,21-27H2,1-3H3,(H,50,57)(H,55,56)
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| InChIKey |
JQWQITMAQMBUDN-UHFFFAOYSA-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: PT01019, 5-hydroxytryptamine receptor 2B
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Protein ID: PT01650, Alpha-2A adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT05434, P2Y purinoceptor 14
Protein ID: PT00871, Sodium-dependent serotonin transporter