General Information of the Compound
| Compound ID |
CP0431656
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| Compound Name |
(S)-2-Phenyl-2-({(S)-1-[2-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-ethyl]-pyrrolidin-3-ylmethyl}-amino)-ethanol
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| Structure |
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| Formula |
C25H30N6O
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| Molecular Weight |
430.556
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| Canonical SMILES |
OC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1)c1ccccc1
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| InChI |
InChI=1S/C25H30N6O/c32-16-25(20-4-2-1-3-5-20)26-13-19-8-10-30(15-19)11-9-21-14-27-24-7-6-22(12-23(21)24)31-17-28-29-18-31/h1-7,12,14,17-19,25-27,32H,8-11,13,15-16H2/t19-,25+/m0/s1
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| InChIKey |
QYBNKBNKUCJAOT-UQBPGWFLSA-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: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D