Details of the Drug

General Information of Drug (ID: DM6YQO3)

Drug Name
BK3
Synonyms
CHEMBL1231372; MMV676182; 3-(Naphthalen-1-Ylmethyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine; BK3; SCHEMBL12437018; BDBM50345712; 3-(1-naphthylmethyl)-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 372.5
Topological Polar Surface Area (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H24N6
IUPAC Name
3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Canonical SMILES
C1CNCCC1CN2C3=NC=NC(=C3C(=N2)CC4=CC=CC5=CC=CC=C54)N
InChI
InChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26)
InChIKey
MMRLNUFECMEMSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46398830
TTD ID
D04XHJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hematopoietic cell kinase (HCK) TT42OGM HCK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Compositions and methods for treating toxoplasmosis, cryptosporidiosis, and other apicomplexan protozoan related diseases. US9765037.
2 Respiratory formulations and compounds for use therein. US8933228.
3 Anti-inflammatory compound having inhibitory activity against multiple tyrosine kinases and pharmaceutical composition containing same. US9062066.
4 1-pyrazolyl-3-(4-((2-anilinopyrimidin-4-yl)oxy)napththalen-1-yl) ureas as p38 MAP kinase inhibitors. US9108950.
5 1-pyrazolyl-3-(4-((2-anilinopyrimidin-4-yl)oxy)napththalen-1-yl) ureas as P38 MAP knase inhibitors. US9724347.
6 Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat Chem Biol. 2008 Nov;4(11):691-9.
7 Discovery of novel 2-(aminoheteroaryl)-thiazole-5-carboxamides as potent and orally active Src-family kinase p56(Lck) inhibitors. Bioorg Med Chem Lett. 2004 Dec 20;14(24):6061-6.