General Information of the Compound
| Compound ID |
CP0961942
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| Compound Name |
3-{4-[(4-Aminocyclohexyl)amino]-3-[(oxan-4-ylmethyl)amino]quinolin-6-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide hydrochloride
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| Formula |
C35H41ClN8O2
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| Molecular Weight |
641.22
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| Canonical SMILES |
Cl.N[C@H]1CC[C@H](Nc2c(NCC3CCOCC3)cnc3ccc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)CC1
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| InChI |
InChI=1S/C35H40N8O2.ClH/c36-26-4-6-27(7-5-26)43-33-29-14-24(3-8-31(29)39-21-32(33)38-17-22-9-12-45-13-10-22)30-20-41-34-28(30)15-25(19-40-34)35(44)42-18-23-2-1-11-37-16-23;/h1-3,8,11,14-16,19-22,26-27,38H,4-7,9-10,12-13,17-18,36H2,(H,39,43)(H,40,41)(H,42,44);1H/t26-,27-;
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| InChIKey |
FHUVRSYVNUWBJU-VZUNXAKGSA-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