Details of the Drug

General Information of Drug (ID: DMX3UV1)

• Drug Name: 7-Nitro-1,2,3,4-tetrahydro-isoquinoline
• Synonyms: 7-Nitro-1,2,3,4-tetrahydroisoquinoline; 42923-79-5; 7-Nitro-1,2,3,4-tetrahydro-isoquinoline; 1,2,3,4-Tetrahydro-7-nitroisoquinoline; CHEMBL281289; YPRWYZSUBZXORL-UHFFFAOYSA-N; ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-7-NITRO-; N90100; 7-nitrotetrahydroisoquinoline; SCHEMBL324460; 7-Nitro-tetrahydroisoquinoline; AC1O502M; SCHEMBL10066165; CTK4I6796; DTXSID30423728; MolPort-003-886-230; BCP09681; KS-00000DK2; ACT10738; CS-D0150; ANW-50594; ZINC13686846; BDBM50072991; AKOS005259136; QC-5046; AB21318; RP03102; MCULE-4384372233; AC-9598

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); 178.19
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C9H10N2O2
  IUPAC Name: 7-nitro-1,2,3,4-tetrahydroisoquinoline
  Canonical SMILES: C1CNCC2=C1C=CC(=C2)[N+](=O)[O-]
  InChI: InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
  InChIKey: YPRWYZSUBZXORL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6424833
  CAS Number: 42923-79-5
  TTD ID: D01SRL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-2A (ADRA2A)	TTWG9A4	ADA2A_HUMAN	Inhibitor	[1]

References

• [1] Exploring the active site of phenylethanolamine N-methyltransferase with 3-hydroxyethyl- and 3-hydroxypropyl-7-substituted-1,2,3,4-tetrahydroisoqui... Bioorg Med Chem Lett. 2005 Feb 15;15(4):1143-7.