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]

• Drug Type: Small molecular drug
• #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: (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: CHEMBL86931
  CAS Number: 130465-45-1
  TTD ID: D0N1WM
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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	[2]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[3]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
D(1A) dopamine receptor (DRD1)	OTLZPBT7	DRD1_HUMAN	Protein Interaction/Cellular Processes	[4]

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

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6077).
• [2] Comparison of the D1-dopamine agonists SKF-38393 and A-68930 in neonatal 6-hydroxydopamine-lesioned rats: behavioral effects and induction of c-fos-like immunoreactivity. J Pharmacol Exp Ther. 1992 Aug;262(2):855-65.
• [3] (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.
• [4] Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists. Mol Pharmacol. 2005 Oct;68(4):1039-48. doi: 10.1124/mol.105.012153. Epub 2005 Jun 28.