Details of the Drug

General Information of Drug (ID: DM7JMCI)

Drug Name
1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one
Synonyms
CHEMBL84044; 7403-93-2; NSC403412; AC1L83AN; 1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one; SCHEMBL6645911; DTXSID70323238; BDBM50131013; NSC-403412; 2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-one; 1,3,4,4a,5,10b-Hexahydro-2H-phenanthridin-6-one
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) 201.26
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C13H15NO
IUPAC Name
2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-one
Canonical SMILES
C1CCC2C(C1)C3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C13H15NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,5,7,10,12H,3-4,6,8H2,(H,14,15)
InChIKey
CQQBPJQEIHYWQX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
345678
CAS Number
7403-93-2
TTD ID
D0FF4M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Poly [ADP-ribose] polymerase 1 (PARP1) TTVDSZ0 PARP1_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
Poly [ADP-ribose] polymerase 1 (PARP1) DTT PARP1 5.01E-05 1.02 2.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and cytoprotective effect of 2-aminothiazole analogues as potent poly(ADP-ribose) polymerase-1 inhibitors. J Med Chem. 2009 Feb 12;52(3):718-25.