Details of the Drug

General Information of Drug (ID: DMV1F7U)

• Drug Name: PD-128763
• Synonyms: 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one; 129075-56-5; 5-methyl-3,4-dihydroisoquinolin-1(2H)-one; 3,4-Dihydro-5-methyl-1(2H)-isoquinolinone; 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE; 1(2H)-Isoquinolinone, 3,4-dihydro-5-methyl-; CHEBI:41928; PD128763; CHEMBL125200; 5-methyl-3,4-dihydro-2H-isoquinolin-1-one; 3,4-dihydro-5-methylisoquinolinone; 1(2H)-Isoquinolinone,3,4-dihydro-5-methyl-; 5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one; DHQ; PD 128763; dihydroisoquinolinone, 1; AC1L3WIO; ACMC-1C7L4; SCHEMBL831538; AMBZ0075; KS-00000QFP; CTK4B6146; BDBM27682; 3,4-Dihydro-5-Methyl-Isoquinolinone

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); 161.2
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C10H11NO
  IUPAC Name: 5-methyl-3,4-dihydro-2H-isoquinolin-1-one
  Canonical SMILES: CC1=C2CCNC(=O)C2=CC=C1
  InChI: InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
  InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 148140
  ChEBI ID: CHEBI:41928
  CAS Number: 129075-56-5
  UNII: FI8AN8XP0W
  DrugBank ID: DB03722
  TTD ID: D0E2VC

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 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

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.