Details of the Drug

General Information of Drug (ID: DM50GS7)

• Drug Name: 1-Aminomethyl-isochroman-5,6-diol
• Synonyms: CHEMBL99361; SCHEMBL8726506; 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-; BDBM50010891; 83694-56-8; 1-Aminomethyl-3,4-dihydro-1H-2-benzopyran-5,6-diol

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); 195.21
  Logarithm of the Partition Coefficient (xlogp); 0
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C10H13NO3
  IUPAC Name: 1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
  Canonical SMILES: C1COC(C2=C1C(=C(C=C2)O)O)CN
  InChI: InChI=1S/C10H13NO3/c11-5-9-6-1-2-8(12)10(13)7(6)3-4-14-9/h1-2,9,12-13H,3-5,11H2
  InChIKey: JBSRTZUQAXYSQB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13864381
  TTD ID: D0U6IL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_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
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35

References

• [1] (1R,3S)-1-(aminomethyl)-3,4-dihydro-5,6-dihydroxy-3-phenyl-1H-2-benzopyran: a potent and selective D1 agonist. J Med Chem. 1990 Nov;33(11):2948-50.