General Information of the Compound
| Compound ID |
CP0954640
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| Compound Name |
(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-7-carbonitrile
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| Structure |
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| Formula |
C20H23N3
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| Molecular Weight |
305.425
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| Canonical SMILES |
CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(C#N)cc5c4CCN(C2)[C@@H]13
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| InChI |
InChI=1S/C20H23N3/c1-2-14-7-13-9-17-19-15(5-6-23(11-13)20(14)17)16-8-12(10-21)3-4-18(16)22-19/h3-4,8,13-14,17,20,22H,2,5-7,9,11H2,1H3/t13-,14+,17+,20+/m1/s1
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| InChIKey |
IGDZLXYMYYGBPG-BAGFXWCHSA-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