Details of the Drug

General Information of Drug (ID: DM7HGX8)

Drug Name
aloisine
Synonyms IN1538; RP106
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 281.35
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H19N3O
IUPAC Name
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
Canonical SMILES
CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H19N3O/c1-3-4-5-14-15(12-6-8-13(21-2)9-7-12)20-17-16(14)18-10-11-19-17/h6-11H,3-5H2,1-2H3,(H,19,20)
InChIKey
WVMANZPBOBRWCB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3641059
ChEBI ID
CHEBI:92890
CAS Number
496864-15-4
TTD ID
D00SEC

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 [2]
Focal adhesion kinase 2 (PTK2B) TTTEFBV FAK2_HUMAN Inhibitor [2]
Tyrosine-protein kinase ZAP-70 (ZAP-70) TTUMHT8 ZAP70_HUMAN Inhibitor [2]
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
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5923).
2 Identification of binding specificity-determining features in protein families. J Med Chem. 2012 Mar 8;55(5):1926-39.