Details of the Drug

General Information of Drug (ID: DMS4JAG)

• Drug Name: (S)-3-Methyl-1,2,3,4-tetrahydro-isoquinoline
• Synonyms: (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline; CHEMBL294079; (s)-3-methyl-1,2,3,4-tetrahydroisoquinoline; 15547-43-0; J-501273; AC1OM1IZ; (S)-3-Methyl-1,2,3,4-tetrahydro-isoquinoline; SCHEMBL1690518; ZINC19928408; FCH855835; BDBM50052884; AKOS006286080; AB39365; AJ-75701; KB-31985; (3S)-1,2,3,4-tetrahydro-3-methyl-isoquinoline; Isoquinoline, 1,2,3,4-tetrahydro-3-methyl-, (3S)-

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); 147.22
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C10H13N
  IUPAC Name: (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline
  Canonical SMILES: C[C@H]1CC2=CC=CC=C2CN1
  InChI: InChI=1S/C10H13N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m0/s1
  InChIKey: UEKQPSAKUNXFHL-QMMMGPOBSA-N
• Cross-matching ID:
  PubChem CID: 7462302
  TTD ID: D02KIS

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]

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

References

• [1] Effect of ring size or an additional heteroatom on the potency and selectivity of bicyclic benzylamine-type inhibitors of phenylethanolamine N-meth... J Med Chem. 1996 Aug 30;39(18):3539-46.