Details of the Drug

General Information of Drug (ID: DMJNG8A)

Drug Name
1-Aminomethyl-3-phenyl-isochroman-5,6-diol
Synonyms CHEMBL83080; SCHEMBL7447363; SUHGRZPINGKYNV-HUUCEWRRSA-N; ZINC4637270; BDBM50007136; AJ-51787; [1S,3R]1-aminomethyl-3,4-dihydro-5,6-dihydroxy-3-phenyl-1H-2-benzopyran
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) 271.31
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H17NO3
IUPAC Name
(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
Canonical SMILES
C1[C@@H](O[C@@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3
InChI
InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m1/s1
InChIKey
SUHGRZPINGKYNV-HUUCEWRRSA-N
Cross-matching ID
PubChem CID
14809026
TTD ID
D05QOF

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]
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
Dopamine D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.