Details of the Drug

General Information of Drug (ID: DMM7N6K)

Drug Name
5,10-Dioxy-2-phenyl-benzo[g]pteridin-4-ylamine
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) 305.29
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H11N5O2
IUPAC Name
5,10-dioxido-2-phenylbenzo[g]pteridine-5,10-diium-4-amine
Canonical SMILES
C1=CC=C(C=C1)C2=NC3=[N+](C4=CC=CC=C4[N+](=C3C(=N2)N)[O-])[O-]
InChI
InChI=1S/C16H11N5O2/c17-14-13-16(19-15(18-14)10-6-2-1-3-7-10)21(23)12-9-5-4-8-11(12)20(13)22/h1-9H,(H2,17,18,19)
InChIKey
YWSUTRFYAQHJFZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135468219
TTD ID
D06AQG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Apoptosis regulator Bcl-2 (BCL-2) TTJGNVC BCL2_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
Apoptosis regulator Bcl-2 (BCL-2) DTT BCL2 2.52E-02 0.17 0.72
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of small-molecule inhibitors of Bcl-2 through structure-based computer screening. J Med Chem. 2001 Dec 6;44(25):4313-24.