Details of the Drug

General Information of Drug (ID: DMZGCEQ)

Drug Name
1,2,3,4-tetrahydroisoquinoline
Synonyms
1,2,3,4-Tetrahydroisoquinoline; 91-21-4; Tetrahydroisoquinoline; 1,2,3,4-Tetrahydro-isoquinoline; ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-; 1,2,3,4-Tetrahydro isoquinoline; EINECS 202-050-0; NSC 15312; 1,2,3,4-Tetrahydro-2-isoquinoline; 1,2,3,4-Tetrahydro-2-azanaphthalene; BRN 0116156; UNII-56W89FBX3E; CHEMBL14346; AI3-15931; 56W89FBX3E; UWYZHKAOTLEWKK-UHFFFAOYSA-N; MFCD00006896; 1,2,3,4-Tetrahydroisoquinoline, 95%; 3,4-dihydro-1H-isoquinoline; tetrahydroisoquinolin; tetrahyroisoquinoline; tetrahydro-isoquinoline; PubChem7253; AC1L1NVS
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) 133.19
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
C9H11N
IUPAC Name
1,2,3,4-tetrahydroisoquinoline
Canonical SMILES
C1CNCC2=CC=CC=C21
InChI
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
InChIKey
UWYZHKAOTLEWKK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7046
ChEBI ID
CHEMBL14346
CAS Number
91-21-4
TTD ID
D03EPY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
D(3) dopamine receptor (DRD3) OT0OFFKB DRD3_HUMAN Protein Interaction/Cellular Processes [2]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [3]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Comparison of the binding of 3-fluoromethyl-7-sulfonyl-1,2,3,4-tetrahydroisoquinolines with their isosteric sulfonamides to the active site of phen... J Med Chem. 2006 Sep 7;49(18):5424-33.
2 Development of novel 1,2,3,4-tetrahydroisoquinoline derivatives and closely related compounds as potent and selective dopamine D3 receptor ligands. Chembiochem. 2004 Apr 2;5(4):508-18. doi: 10.1002/cbic.200300784.
3 Effects of 2-aryl-1-cyano-1,2,3,4-tetrohydroisoquinolines on apoptosis induction mechanism in NB4 and MKN-45 cells. Toxicol In Vitro. 2019 Feb;54:295-303. doi: 10.1016/j.tiv.2018.10.007. Epub 2018 Oct 17.