Details of the Drug

General Information of Drug (ID: DM8C3GN)

• Drug Name: Denopamine
• Synonyms: Kalgut (TN)

Indication

Disease Entry	ICD 11	Status	REF
Cardiac disease	BA00-BE2Z	Approved	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 317.4
  Topological Polar Surface Area (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C18H23NO4
  IUPAC Name: 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol
  Canonical SMILES: COC1=C(C=C(C=C1)CCNC[C@@H](C2=CC=C(C=C2)O)O)OC
  InChI: InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1
  InChIKey: VHSBBVZJABQOSG-INIZCTEOSA-N
• Cross-matching ID:
  PubChem CID: 5311064
  ChEBI ID: CHEBI:135359
  CAS Number: 71771-90-9
  TTD ID: D0Q9ON
  VARIDT ID: DR00901
  INTEDE ID: DR1970

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Modulator	[3]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
UDP-glucuronosyltransferase 2B17 (UGT2B17) Main DME	DEAZDL8	UDB17_HUMAN	Substrate	[4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Cardiac disease
• ICD Disease Classification: BA00-BE2Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49
UDP-glucuronosyltransferase 2B17 (UGT2B17)	DME	UGT2B17	1.78E-02	2.50E-02	1.84E-01

References

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• [2] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [3] Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
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• [5] Age-dependent hepatic UDP-glucuronosyltransferase gene expression and activity in children. Front Pharmacol. 2016 Nov 16;7:437.
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• [8] Importance of UDP-glucuronosyltransferase 1A10 (UGT1A10) in the detoxification of polycyclic aromatic hydrocarbons: decreased glucuronidative activity of the UGT1A10139Lys isoform. Drug Metab Dispos. 2006 Jun;34(6):943-9.
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• [14] 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: 3639).
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