Details of the Drug

General Information of Drug (ID: DMJL6ZM)

Drug Name
UNC569
Synonyms
unc569; 1350547-65-7; 1-[(Trans-4-Aminocyclohexyl)methyl]-N-Butyl-3-(4-Fluorophenyl)-1h-Pyrazolo[3,4-D]pyrimidin-6-Amine; CHEMBL2036808; 1-(((1r,4r)-4-aminocyclohexyl)methyl)-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine; SCHEMBL12185720; SCHEMBL14755115; SCHEMBL17173901; SCHEMBL17178092; UNC 569; UNC-569; BDBM336260; UNC-569;UNC 569; BCP27883; EX-A2464; BDBM50384576; ZINC101508966; ZINC254077925; NCGC00386692-01; AS-35154; US9744172, Compound UNC00000569A; Q27458844; 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine; 1-((4-aminocyclohexyl)methyl)-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine; CKJ; rel-1-(((1r,4r)-4-Aminocyclohexyl)methyl)-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
Indication
Disease Entry ICD 11 Status REF
Acute lymphoblastic leukaemia 2A85 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 396.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H29FN6
IUPAC Name
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine
Canonical SMILES
CCCCNC1=NC=C2C(=NN(C2=N1)CC3CCC(CC3)N)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)
InChIKey
OGEBRHQLRGFBNV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53355503
TTD ID
DI81LW
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase Mer (MERTK) TTO7LKR MERTK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute lymphoblastic leukaemia
ICD Disease Classification 2A85
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase Mer (MERTK) DTT MERTK 5.86E-04 0.3 0.47
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 UNC569, a novel small-molecule mer inhibitor with efficacy against acute lymphoblastic leukemia in vitro and in vivo. Mol Cancer Ther. 2013 Nov;12(11):2367-77.