General Information of the Compound
| Compound ID |
CP0400471
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| Compound Name |
US9266876, 80
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| Structure |
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| Formula |
C23H21BrN8OS
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| Molecular Weight |
537.447
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1sc(Br)nc1-c1nc2ccccc2[nH]1
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| InChI |
InChI=1S/C23H21BrN8OS/c1-14-11-30(9-10-32(14)18(33)12-31-13-26-17-7-4-8-25-21(17)31)22-19(29-23(24)34-22)20-27-15-5-2-3-6-16(15)28-20/h2-8,13-14H,9-12H2,1H3,(H,27,28)/t14-/m1/s1
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| InChIKey |
VSHOBSIPZJJYRP-CQSZACIVSA-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