General Information of the Compound
| Compound ID |
CP0556860
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| Compound Name |
(4R)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
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| Structure |
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| Formula |
C30H35F3N6O
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| Molecular Weight |
552.645
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| Canonical SMILES |
CC(C)[C@H]1CN(Cc2cc(ccc12)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F)c1cncnc1
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| InChI |
InChI=1S/C30H35F3N6O/c1-20(2)28-18-39(26-14-34-19-35-15-26)17-23-12-22(4-5-27(23)28)29(40)36-25-11-21(10-24(13-25)30(31,32)33)16-38-8-6-37(3)7-9-38/h4-5,10-15,19-20,28H,6-9,16-18H2,1-3H3,(H,36,40)/t28-/m1/s1
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| InChIKey |
NOVCCZLKNWAHGH-MUUNZHRXSA-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: PT02113, Epithelial discoidin domain-containing receptor 1
Protein ID: PT01071, Tyrosine-protein kinase ABL1