General Information of the Compound
| Compound ID |
CP0968935
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| Compound Name |
3-(((6-(Aminomethyl)pyrimidin-4-yl)amino)methyl)-N-((3-chlorobenzo[b]thiophen-2-yl)methyl)benzamide hydrochloride
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| Structure |
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| Formula |
C22H21Cl2N5OS
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| Molecular Weight |
474.417
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| Canonical SMILES |
Cl.NCc1cc(NCc2cccc(C(=O)NCc3sc4ccccc4c3Cl)c2)ncn1
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| InChI |
InChI=1S/C22H20ClN5OS.ClH/c23-21-17-6-1-2-7-18(17)30-19(21)12-26-22(29)15-5-3-4-14(8-15)11-25-20-9-16(10-24)27-13-28-20;/h1-9,13H,10-12,24H2,(H,26,29)(H,25,27,28);1H
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| InChIKey |
QMTLMZNLHHLRKQ-UHFFFAOYSA-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