General Information of the Compound
| Compound ID |
CP0860700
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| Compound Name |
(R)-4-(1-(4-(3-(2-methylpyrrolidin-1-yl)propoxy)phenyl)-2-oxopiperazine-4-carbonyl)benzonitrile formic acid
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| Structure |
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| Formula |
C27H32N4O5
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| Molecular Weight |
492.576
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| Canonical SMILES |
C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO
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| InChI |
InChI=1S/C26H30N4O3.CH2O2/c1-20-4-2-13-28(20)14-3-17-33-24-11-9-23(10-12-24)30-16-15-29(19-25(30)31)26(32)22-7-5-21(18-27)6-8-22;2-1-3/h5-12,20H,2-4,13-17,19H2,1H3;1H,(H,2,3)/t20-;/m1./s1
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| InChIKey |
CXJWCTREHRSRNG-VEIFNGETSA-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