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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL281289
CAS Number
42923-79-5
TTD ID
D01SRL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.