Details of the Drug

General Information of Drug (ID: DMJKUQI)

Drug Name
4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine
Synonyms
4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine; Meridianin C; 213473-00-8; 2-Pyrimidinamine, 4-(5-bromo-1H-indol-3-yl)-; CHEMBL44541; SCHEMBL1612228; CTK0J7680; BDBM10840; DTXSID50434275; PKQJCYXKRNGUKQ-UHFFFAOYSA-N; AKOS027469387; AS-49872
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 289.13
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H9BrN4
IUPAC Name
4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine
Canonical SMILES
C1=CC2=C(C=C1Br)C(=CN2)C3=NC(=NC=C3)N
InChI
InChI=1S/C12H9BrN4/c13-7-1-2-10-8(5-7)9(6-16-10)11-3-4-15-12(14)17-11/h1-6,16H,(H2,14,15,17)
InChIKey
PKQJCYXKRNGUKQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10017019
CAS Number
213473-00-8
TTD ID
D0F5EI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycogen synthase kinase-3 beta (GSK-3B) TTRSMW9 GSK3B_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glycogen synthase kinase-3 beta (GSK-3B) DTT GSK3B 1.26E-01 -0.23 -0.77
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Fragment and knowledge-based design of selective GSK-3beta inhibitors using virtual screening models. Eur J Med Chem. 2009 Jun;44(6):2361-71.