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
ChEBI ID
CHEMBL83080
TTD ID
D05QOF
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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]
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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
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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.