Details of the Drug

General Information of Drug (ID: DMFYAM1)

• Drug Name: Enalaprilat
• Synonyms: Extract of ginger root; Ginger extract; Ginger root extract; Ginger, ext; LS-3194; Zingiber officinale extract; Zingiber officinale root extract; CCRIS 7641; EINECS 283-634-2; FEMA No. 2520; FEMA No. 2521; FEMA No. 2523; Ginger extract (Zingiber officinale); ginger, extract (zingiber officinale rosc.)

Indication

Disease Entry	ICD 11	Status	REF
Congestive heart failure	BD10	Approved	[1]
Hypertension	BA00-BA04	Approved	[2]
Malignant essential hypertension	BA00	Approved	[1]

• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 568.8
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 19
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 6
• ADMET Property:
  Clearance: The renal clearance of drug is 158 +/- 47 mL/min []
  Half-life: The concentration or amount of drug in body reduced by one-half in 11 hours [3]
  Metabolism: The drug is metabolized via renal []
• Chemical Identifiers:
  Formula: C35H52O6
  IUPAC Name: (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one;1-(4-hydroxy-3-methoxyphenyl)-5-methyldecan-3-one
  Canonical SMILES: CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC.CCCCCC(C)CC(=O)CCC1=CC(=C(C=C1)O)OC
  InChI: QCVRFSPGUWEKFC-ILHSMLOTSA-N
  InChIKey: 1S/C18H28O3.C17H24O3/c1-4-5-6-7-14(2)12-16(19)10-8-15-9-11-17(20)18(13-15)21-3;1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h9,11,13-14,20H,4-8,10,12H2,1-3H3;7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b;8-7+
• Cross-matching ID:
  PubChem CID: 6850776
  CAS Number: 84696-15-1
  DrugBank ID: DB09477
  INTEDE ID: DR2736
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Inhibitor	[4]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Peptide transporter 1 (SLC15A1)	DT9G7XN	S15A1_HUMAN	Substrate	[5]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Dipeptidase (pepV) Main DME	DEQMBHW	Q84BU9_LACLH	Substrate	[6]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
B1 bradykinin receptor (BDKRB1)	OT1DHSVQ	BKRB1_HUMAN	Gene/Protein Processing	[7]
Endothelin-1 (EDN1)	OTZCACEG	EDN1_HUMAN	Protein Interaction/Cellular Processes	[8]
Organic anion transporter 3 (SLC22A8)	OT8BY933	S22A8_HUMAN	Regulation of Drug Effects	[9]
Solute carrier family 22 member 11 (SLC22A11)	OTAJLNJZ	S22AB_HUMAN	Regulation of Drug Effects	[9]
Solute carrier organic anion transporter family member 1B1 (SLCO1B1)	OTNEN8QK	SO1B1_HUMAN	Regulation of Drug Effects	[10]

Molecular Expression Atlas of This Drug

• The Studied Disease: Congestive heart failure
• ICD Disease Classification: BD10

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06
Peptide transporter 1 (SLC15A1)	DTP	PEPT1	6.91E-01	8.30E-03	7.24E-02

References

• [1] Enalaprilat FDA Label
• [2] 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: 6332).
• [3] Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
• [4] Analysis of Vancomycin in the Hindlimb Vascular Bed of the Rat. Am J Ther. 1996 Oct;3(10):681-687.
• [5] Transporter-mediated Drug Interactions. Drug Metab Pharmacokinet. 2002;17(4):253-74.
• [6] Characterization and kinetic analysis of enzyme-substrate recognition by three recombinant lactococcal PepVs. Arch Biochem Biophys. 2006 Oct 15;454(2):137-45.
• [7] Novel mode of action of angiotensin I converting enzyme inhibitors: direct activation of bradykinin B1 receptor. J Biol Chem. 2002 May 10;277(19):16847-52. doi: 10.1074/jbc.M200355200. Epub 2002 Mar 5.
• [8] Different effects of angiotensin converting enzyme inhibitors on endothelin-1 and nitric oxide balance in human vascular endothelial cells: evidence of an oxidant-sensitive pathway. Mediators Inflamm. 2008;2008:305087. doi: 10.1155/2008/305087. Epub 2008 Dec 1.
• [9] Completing the Enalaprilat Excretion Pathway-Renal Handling by the Proximal Tubule. Pharmaceutics. 2020 Sep 30;12(10):935. doi: 10.3390/pharmaceutics12100935.
• [10] Effect of organic anion-transporting polypeptide 1B1 (OATP1B1) polymorphism on the single- and multiple-dose pharmacokinetics of enalapril in healthy Chinese adult men. Clin Ther. 2011 May;33(5):655-63. doi: 10.1016/j.clinthera.2011.04.018.