General Information of the Compound
| Compound ID |
CP0447216
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| Compound Name |
(S)-1-{5-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-2-ylmethyl}-pyrrolidine-2-carboxylic acid methyl ester
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| Structure |
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| Formula |
C23H31N3O3S
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| Molecular Weight |
429.586
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| Canonical SMILES |
COC(=O)[C@@H]1CCCN1Cc1ccc(CN2CCN(CC2)c2ccccc2OC)s1
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| InChI |
InChI=1S/C23H31N3O3S/c1-28-22-8-4-3-6-20(22)25-14-12-24(13-15-25)16-18-9-10-19(30-18)17-26-11-5-7-21(26)23(27)29-2/h3-4,6,8-10,21H,5,7,11-17H2,1-2H3/t21-/m0/s1
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| InChIKey |
WSVLBNNZDIDXTO-NRFANRHFSA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor