General Information of the Compound
| Compound ID |
CP0413582
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| Compound Name |
US9266876, 223
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| Structure |
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| Formula |
C26H29N9OS
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| Molecular Weight |
515.647
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1sc(CN(C)C)nc1-c1nc2ccccc2[nH]1
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| InChI |
InChI=1S/C26H29N9OS/c1-17-13-33(11-12-35(17)22(36)15-34-16-28-20-9-6-10-27-25(20)34)26-23(31-21(37-26)14-32(2)3)24-29-18-7-4-5-8-19(18)30-24/h4-10,16-17H,11-15H2,1-3H3,(H,29,30)/t17-/m1/s1
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| InChIKey |
CJRBJYVXACGXMC-QGZVFWFLSA-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