Details of the Drug

General Information of Drug (ID: DM7DU9P)

Drug Name
Pyrrolo[1,2-f]triazine derivative 2
Synonyms PMID25482888-Compound-63
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 517.6
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H27N7O3S
IUPAC Name
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CN3C(=C2)C(=O)N(C(=N3)N4CCC[C@H](C4)N)CC5=CC=CC=C5C#N
InChI
InChI=1S/C26H27N7O3S/c1-18-8-10-23(11-9-18)37(35,36)30-22-13-24-25(34)32(15-20-6-3-2-5-19(20)14-27)26(29-33(24)17-22)31-12-4-7-21(28)16-31/h2-3,5-6,8-11,13,17,21,30H,4,7,12,15-16,28H2,1H3/t21-/m1/s1
InChIKey
ZYJICIOJMGMKDZ-OAQYLSRUSA-N
Cross-matching ID
PubChem CID
86301498
TTD ID
D0EL5B

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dipeptidyl peptidase 4 (DPP-4) TTDIGC1 DPP4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dipeptidyl peptidase 4 (DPP-4) DTT DPP4 9.54E-01 -0.27 -1.85
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 DPP-4 inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Feb;25(2):209-36.