Details of the Drug

General Information of Drug (ID: DMUJ94B)

Drug Name
A-68930
Synonyms
5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman; A-70108; A 68930; A70360; A70108; A68930; A 70360; A-70360; A 70108; UNII-B4NI77O5D4; CHEMBL86931; B4NI77O5D4; 1-(Aminomethyl)-3,4-dihydro-5,6-dihydroxy-3-phenyl-1H-2-benzopyran; 130465-45-1; 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-phenyl-, (1R-cis)-; Tocris-1534; AC1L3UDV; GTPL6077; SCHEMBL10380334; CHEBI:103966; ZINC3787668; BDBM50007129; NCGC00025206-01; NCGC00025206-02; LS-172768; BRD-K33400588-003-01-2
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Terminated [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 271.31
Topological Polar Surface Area (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
(1R,3S)-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-/m0/s1
InChIKey
SUHGRZPINGKYNV-GJZGRUSLSA-N
Cross-matching ID
PubChem CID
122324
ChEBI ID
CHEBI:103966
CAS Number
130465-45-1
TTD ID
D0N1WM

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 Modulator [3], [4]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hypertension
ICD Disease Classification BA00-BA04
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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4 (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.
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