General Information of the Compound
| Compound ID |
CP0112031
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| Compound Name |
4-[5-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methylpyridin-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]pyridin-2-yl]-3-methylbenzoic acid
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| Structure |
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| Formula |
C32H31N7O5
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| Molecular Weight |
593.644
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| Canonical SMILES |
COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(nc1)-c1ccc(cc1C)C(O)=O
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| InChI |
InChI=1S/C32H31N7O5/c1-20-5-4-12-33-26(20)18-37-13-10-32(11-14-37)30(42)38(31(43)39(32)27-16-28(44-3)36-19-35-27)23-7-9-25(34-17-23)24-8-6-22(29(40)41)15-21(24)2/h4-9,12,15-17,19H,10-11,13-14,18H2,1-3H3,(H,40,41)
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| InChIKey |
BQVRVXOKDOEPNL-UHFFFAOYSA-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