Details of the Drug

General Information of Drug (ID: DMYA4D2)

• Drug Name: 6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
• Synonyms: CHEMBL250222; 6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one; SCHEMBL13659560

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); 252.31
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H16N2O
  IUPAC Name: 6-(3-aminopropyl)-2H-benzo[h]isoquinolin-1-one
  Canonical SMILES: C1=CC=C2C(=C1)C(=CC3=C2C(=O)NC=C3)CCCN
  InChI: InChI=1S/C16H16N2O/c17-8-3-4-11-10-12-7-9-18-16(19)15(12)14-6-2-1-5-13(11)14/h1-2,5-7,9-10H,3-4,8,17H2,(H,18,19)
  InChIKey: LBNJYZFAUIDIPA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44443516
  TTD ID: D09YVU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Checkpoint kinase-1 (CHK1)	TTTU902	CHK1_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
Checkpoint kinase-1 (CHK1)	DTT	CHEK1	7.22E-191	1.43	4.74

References

• [1] Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6280-5.