General Information of the Compound
| Compound ID |
CP0471912
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| Compound Name |
2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-(2-phenoxyethyl)ethanamine;oxalic acid
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| Structure |
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| Formula |
C28H31NO7
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| Molecular Weight |
493.556
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| Canonical SMILES |
OC(=O)C(O)=O.C(COc1ccccc1)NCC[C@H]1CO[C@@H](O1)C(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C26H29NO3.C2H2O4/c1-4-10-21(11-5-1)25(22-12-6-2-7-13-22)26-29-20-24(30-26)16-17-27-18-19-28-23-14-8-3-9-15-23;3-1(4)2(5)6/h1-15,24-27H,16-20H2;(H,3,4)(H,5,6)/t24-,26-;/m0./s1
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| InChIKey |
SMTHAYXZDACJAQ-YLQNXEDKSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor