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]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 317.4
Logarithm of the Partition Coefficient (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 [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 2B17 (UGT2B17)
Main DME 		DEAZDL8 UDB17_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Potassium voltage-gated channel subfamily H member 2 (KCNH2) OTZX881H KCNH2_HUMAN Gene/Protein Processing [4]
UDP-glucuronosyltransferase 2B7 OT2Q71VQ UD2B7_HUMAN Biotransformations [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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: 534).
2 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
3 Regioselective glucuronidation of denopamine: marked species differences and identification of human udp-glucuronosyltransferase isoform. Drug Metab Dispos. 2005 Mar;33(3):403-12.
4 Why are most phospholipidosis inducers also hERG blockers?. Arch Toxicol. 2017 Dec;91(12):3885-3895. doi: 10.1007/s00204-017-1995-9. Epub 2017 May 27.