General Information of the Compound
| Compound ID |
CP0524540
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| Compound Name |
1H-indol-2-yl-[(3S)-3-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethylamino]pyrrolidin-1-yl]methanone
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| Structure |
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| Formula |
C28H31N5O2
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| Molecular Weight |
469.589
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| Canonical SMILES |
COc1ccc(CN(CCN[C@H]2CCN(C2)C(=O)c2cc3ccccc3[nH]2)c2ccccn2)cc1
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| InChI |
InChI=1S/C28H31N5O2/c1-35-24-11-9-21(10-12-24)19-32(27-8-4-5-14-30-27)17-15-29-23-13-16-33(20-23)28(34)26-18-22-6-2-3-7-25(22)31-26/h2-12,14,18,23,29,31H,13,15-17,19-20H2,1H3/t23-/m0/s1
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| InChIKey |
KZGYBDPASGTNOZ-QHCPKHFHSA-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: PT01206, Histamine H1 receptor
Protein ID: PT01711, Histamine H4 receptor