General Information of the Compound
| Compound ID |
CP0550338
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| Compound Name |
1-[(2R)-4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
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| Structure |
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| Formula |
C25H28F3N9O2S
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| Molecular Weight |
575.621
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1sc(nc1-c1cnc(OCCN(C)C)nc1)C(F)(F)F
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| InChI |
InChI=1S/C25H28F3N9O2S/c1-16-13-35(7-8-37(16)19(38)14-36-15-32-18-5-4-6-29-21(18)36)22-20(33-23(40-22)25(26,27)28)17-11-30-24(31-12-17)39-10-9-34(2)3/h4-6,11-12,15-16H,7-10,13-14H2,1-3H3/t16-/m1/s1
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| InChIKey |
SYQRCZRHRQEMDZ-MRXNPFEDSA-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: PT03433, C-X-C chemokine receptor type 3
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2