General Information of the Compound
| Compound ID |
CP0579591
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| Compound Name |
(1R,15R,17S,18S)-3,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;hydrochloride
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| Structure |
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| Formula |
C21H29ClN2O
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| Molecular Weight |
360.929
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| Canonical SMILES |
Cl.CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCc1c3n(CC)c2ccc(O)cc12
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| InChI |
InChI=1S/C21H28N2O.ClH/c1-3-14-9-13-10-18-20(14)22(12-13)8-7-16-17-11-15(24)5-6-19(17)23(4-2)21(16)18;/h5-6,11,13-14,18,20,24H,3-4,7-10,12H2,1-2H3;1H/t13-,14+,18-,20+;/m1./s1
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| InChIKey |
FJGGCDZHRXCXRK-YOIREGSWSA-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: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT04993, Synaptic vesicular amine transporter