General Information of the Compound
| Compound ID |
CP0079344
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| Compound Name |
(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione
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| Synonyms |
(R)-8-(3-Amino-piperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione
3X29ZEJ4R2
668270-12-0
BI 1356
BI-1356
BI-1356-BS
C25H28N8O2
CHEBI:68610
CHEMBL237500
Linagliptin
Linagliptin (BI-1356)
Ondero
Ondero (TN)
Tradjenta
UNII-3X29ZEJ4R2
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| Structure |
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| Formula |
C25H28N8O2
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| Molecular Weight |
472.553
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| Canonical SMILES |
CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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| InChIKey |
LTXREWYXXSTFRX-QGZVFWFLSA-N
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| CAS |
668270-12-0
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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
Protein ID: PT03315, Prolyl endopeptidase FAP
Clinical Information about the Compound
Drug 1 ( Linagliptin )
| Drug Name | Linagliptin | ||
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| Company | Boehringer Ingelheim | ||
| Indication | |||
| Target(s) |
Dipeptidyl peptidase 4 (DPP-4)
Inhibitor
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