General Information of the Compound
| Compound ID |
CP0962471
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| Compound Name |
3-{4-[(3S)-3-Aminopiperidin-1-yl]-3-{[(3-chlorophenyl)methyl]amino}quinolin-6-yl}-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide hydrochloride
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| Structure |
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| Formula |
C30H31Cl2N7O
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| Molecular Weight |
576.532
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| Canonical SMILES |
CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
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| InChI |
InChI=1S/C30H30ClN7O.ClH/c1-33-30(39)20-12-23-25(15-37-29(23)36-14-20)19-7-8-26-24(11-19)28(38-9-3-6-22(32)17-38)27(16-35-26)34-13-18-4-2-5-21(31)10-18;/h2,4-5,7-8,10-12,14-16,22,34H,3,6,9,13,17,32H2,1H3,(H,33,39)(H,36,37);1H/t22-;/m0./s1
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| InChIKey |
VSRGWSJHBZSEHJ-FTBISJDPSA-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: PT01592, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Protein ID: PT01056, Dual specificity tyrosine-phosphorylation-regulated kinase 1B