Details of the Drug

General Information of Drug (ID: DML6V78)

Drug Name
Pyrazolo-triazine derivative 2
Synonyms PMID26161698-Compound-14
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 446.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H30N8O
IUPAC Name
N-[(2-imidazol-1-ylphenyl)methyl]-2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Canonical SMILES
CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CN=C4)OC5CCN(CC5)C
InChI
InChI=1S/C24H30N8O/c1-17(2)20-15-27-32-22(20)28-24(33-19-8-11-30(3)12-9-19)29-23(32)26-14-18-6-4-5-7-21(18)31-13-10-25-16-31/h4-7,10,13,15-17,19H,8-9,11-12,14H2,1-3H3,(H,26,28,29)
InChIKey
KLTSWTPLJGXFTH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71731909
TTD ID
D0T6CM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 7 (CDK7) TTQYF7G CDK7_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
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.