General Information of the Compound
| Compound ID |
CP0532505
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| Compound Name |
(1S,9S,10S)-4-(difluoromethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
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| Structure |
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| Formula |
C18H23F2N
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| Molecular Weight |
291.385
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| Canonical SMILES |
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(cc31)C(F)F
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| InChI |
InChI=1S/C18H23F2N/c1-21-9-8-18-7-3-2-4-14(18)16(21)11-12-5-6-13(17(19)20)10-15(12)18/h5-6,10,14,16-17H,2-4,7-9,11H2,1H3/t14-,16+,18+/m1/s1
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| InChIKey |
ISRLNSUYNQXWKJ-HFTRVMKXSA-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: PT03632, Sigma intracellular receptor 2
Protein ID: PT01509, Sigma non-opioid intracellular receptor 1
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter