Details of the Drug

General Information of Drug (ID: DM5LVD2)

• Drug Name: 1,10-phenanthroline-5,6-dione
• Synonyms: 1,10-Phenanthroline-5,6-dione; 27318-90-7; [1,10]Phenanthroline-5,6-dione; UNII-8JD7KXA2W0; 8JD7KXA2W0; MLS003171048; KCALAFIVPCAXJI-UHFFFAOYSA-N; 1 10-Phenanthroline-5 6-Dione 97; AK-27690; J-400086; pyridino[3,2-h]quinoline-5,6-dione; 1,10-Phenanthroline-5,6-dione, 98%; Phen-5,6-dione; 1,10-Pad; NSC346882; NSC 346882; PubChem16755; ACMC-209gwd; AC1L2IPW; PHOX31; KSC204S8L; cid_72810; SCHEMBL460433; CHEMBL235504; AC1Q6N66; KS-00000LQX; CTK1A4985; BDBM22860; DTXSID60181763; MolPort-002-720-727; 1,2-Dione-Based Compound, 17; ZX-AT019110

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 210.19
  Logarithm of the Partition Coefficient (xlogp); 0.5
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C12H6N2O2
  IUPAC Name: 1,10-phenanthroline-5,6-dione
  Canonical SMILES: C1=CC2=C(C3=C(C=CC=N3)C(=O)C2=O)N=C1
  InChI: InChI=1S/C12H6N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6H
  InChIKey: KCALAFIVPCAXJI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 72810
  CAS Number: 27318-90-7
  TTD ID: D0JH7C

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Inhibitor	[1]

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
Liver carboxylesterase (CES1)	DTT	CES1	3.82E-08	1.86	1.9

References

• [1] Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem. 2007 Nov 15;50(23):5727-34.