General Information of the Compound
| Compound ID |
CP0458033
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| Compound Name |
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
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| Structure |
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| Formula |
C25H28N8O
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| Molecular Weight |
456.554
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| Canonical SMILES |
CC#CCn1c(nc2c(C)nn(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C25H28N8O/c1-4-5-13-32-23-22(29-25(32)31-12-8-9-18(26)14-31)17(3)30-33(24(23)34)15-21-27-16(2)19-10-6-7-11-20(19)28-21/h6-7,10-11,18H,8-9,12-15,26H2,1-3H3/t18-/m1/s1
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| InChIKey |
JOAPVBJGWDLSMU-GOSISDBHSA-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: PT00907, Dipeptidyl peptidase 4
Protein ID: PT01310, Muscarinic acetylcholine receptor M1