General Information of the Compound
| Compound ID |
CP0469081
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| Compound Name |
(E)-3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoic acid
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| Structure |
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| Formula |
C33H42N4O3
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| Molecular Weight |
542.724
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| Canonical SMILES |
OC(=O)\C=C\c1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
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| InChI |
InChI=1S/C33H42N4O3/c38-32(39)16-13-29-12-11-28-7-5-8-31(33(28)34-29)37-24-22-36(23-25-37)21-17-27-9-14-30(15-10-27)40-26-6-20-35-18-3-1-2-4-19-35/h5,7-16H,1-4,6,17-26H2,(H,38,39)/b16-13+
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| InChIKey |
NFCYQBPNSWBYEF-DTQAZKPQSA-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: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2