Details of the Drug

General Information of Drug (ID: DMTD3C1)

Drug Name
Pyrazolo-triazine derivative 1
Synonyms PMID26161698-Compound-13
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 380.5
Topological Polar Surface Area (xlogp) 3.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H28N6O
IUPAC Name
N-[(1S)-1-phenylethyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Canonical SMILES
C[C@@H](C1=CC=CC=C1)NC2=NC(=NC3=C(C=NN32)C(C)C)OC4CCCNC4
InChI
InChI=1S/C21H28N6O/c1-14(2)18-13-23-27-19(18)25-21(28-17-10-7-11-22-12-17)26-20(27)24-15(3)16-8-5-4-6-9-16/h4-6,8-9,13-15,17,22H,7,10-12H2,1-3H3,(H,24,25,26)/t15-,17?/m0/s1
InChIKey
GTZAVJAMAXSTOG-MYJWUSKBSA-N
Cross-matching ID
PubChem CID
89778898
TTD ID
D0G2SI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 7 (CDK7) TTQYF7G CDK7_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.
2 Cell cycle kinases as therapeutic targets for cancer. Nat Rev Drug Discov. 2009 Jul;8(7):547-66.
3 Mechanism of action of SNS-032, a novel cyclin-dependent kinase inhibitor, in chronic lymphocytic leukemia. Blood. 2009 May 7;113(19):4637-45.
4 Clinical pipeline report, company report or official report of BioTheryX.
5 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6 CDK7 inhibitors as anticancer drugs. Cancer Metastasis Rev. 2020 Sep;39(3):805-823.
7 Clinical pipeline report, company report or official report of Syros Pharmaceuticals.